3D structure for N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE (DB08610)

6102763
  -OEChem-10051721243D

50 51  0     0  0  0  0  0  0999 V2000
    0.3742   -2.1756    1.8230 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.0538   -1.0980   -0.8990 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    0.0853    1.7613 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1219    0.1315   -0.1280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9956    3.7445    0.0863 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0406    0.7103    0.3998 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6137    0.5819   -0.0134 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9441    0.3409   -0.7867 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4230    2.1598    0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4022   -0.2263    1.5682 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5957    0.8969    0.8866 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968    0.1463   -1.3000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2609    0.7764    0.5002 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9619    0.0258   -1.6868 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5171    0.2128   -1.2000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0167   -1.4913   -0.1757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4806   -1.6269    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2852   -1.2354   -0.6426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1029   -1.8510    0.8151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5612   -1.0033   -1.4004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7339   -1.7227    0.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1922   -0.8749   -1.6346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1192   -0.3849    0.6804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8819    1.3062    0.2297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2189    2.5717   -0.2938 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6817    0.4176   -0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    2.8374   -0.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962    2.2339    0.9613 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8879    2.5192    1.6407 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4752   -0.1761    1.7823 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1564   -1.2657    1.3238 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8665    0.0381    2.4862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8195    1.2374    1.8938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0773   -0.1040   -2.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4766    1.0222    1.2111 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7279   -0.3166   -2.6913 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4172    0.3923   -2.2776 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9143    0.9757   -0.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6719   -2.4565    0.7675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9857   -1.9149   -0.8561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4608   -2.2295    1.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2634   -0.7195   -2.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8529   -0.5019   -2.5968 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8820    1.1856   -0.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9849    1.3437    1.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3355   -0.3131   -1.0157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2019    2.6633    0.1045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1357    2.5298   -1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0476    3.8081    1.1023 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5138    4.5857   -0.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3 23  2  0  0  0  0
  4 23  1  0  0  0  0
  4 24  1  0  0  0  0
  4 46  1  0  0  0  0
  5 25  1  0  0  0  0
  5 49  1  0  0  0  0
  5 50  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 23  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08610

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/DFXJYVQAAFOZDP-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC(C)C1=CC=C(COC2=C(Cl)C=C(CC(=O)NCCN)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25ClN2O2/c1-14(2)17-6-3-15(4-7-17)13-25-19-8-5-16(11-18(19)21)12-20(24)23-10-9-22/h3-8,11,14H,9-10,12-13,22H2,1-2H3,(H,23,24)

> <INCHI_KEY>
DFXJYVQAAFOZDP-UHFFFAOYSA-N

> <FORMULA>
C20H25ClN2O2

> <MOLECULAR_WEIGHT>
360.878

> <EXACT_MASS>
360.160455761

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9931819951623397

> <JCHEM_AVERAGE_POLARIZABILITY>
40.661082155700655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-aminoethyl)-2-(3-chloro-4-{[4-(propan-2-yl)phenyl]methoxy}phenyl)acetamide

> <ALOGPS_LOGP>
3.58

> <JCHEM_LOGP>
3.6465994273333333

> <ALOGPS_LOGS>
-5.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.938549394372641

> <JCHEM_PKA_STRONGEST_BASIC>
9.163372254088943

> <JCHEM_POLAR_SURFACE_AREA>
64.35

> <JCHEM_REFRACTIVITY>
102.10569999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.19e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE (DB08610)

Structure for N-(2-AMINOETHYL)-2-{3-CHLORO-4-[(4-ISOPROPYLBENZYL)OXY]PHENYL} ACETAMIDE (DB08610)