Metabolite (2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
- Name
- (2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
- Description
- Not Available
- Structure
Structure for (2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 410.558
Monoisotopic: 410.256942963 - Chemical Formula
- C25H34N2O3
- InChI Key
- IQVLXQZAOGCLEE-RUZDIDTESA-N
- InChI
- InChI=1S/C25H34N2O3/c1-19(2)25(18-26,21-8-6-9-22(17-21)28-3)13-7-14-27-15-12-20-10-11-23(29-4)24(16-20)30-5/h6,8-11,16-17,19,27H,7,12-15H2,1-5H3/t25-/m1/s1
- IUPAC Name
- (2R)-5-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-2-(3-methoxyphenyl)-2-(propan-2-yl)pentanenitrile
- SMILES
- [H]N(C([H])([H])C([H])([H])C1=C([H])C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C1[H])C([H])([H])C([H])([H])C([H])([H])[C@](C#N)(C1=C([H])C([H])=CC(OC([H])([H])[H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H]
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 203.2789 predictedDeepCCS 1.0 (2019) [M+H]+ 205.00261 predictedDeepCCS 1.0 (2019) [M+Na]+ 211.33156 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00239 mg/mL ALOGPS logP 4.44 ALOGPS logP 4.82 Chemaxon logS -5.2 ALOGPS pKa (Strongest Basic) 10.29 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 63.51 Å2 Chemaxon Rotatable Bond Count 12 Chemaxon Refractivity 120.89 m3·mol-1 Chemaxon Polarizability 47.88 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon