Metabolite O-demethylencainide
- Name
- O-demethylencainide
- Description
- Not Available
- Structure
Structure for O-demethylencainide
- Synonyms
- Not Available
- UNII
- XQU4S7N0AH
- CAS number
- Not Available
- Weight
- Average: 338.451
Monoisotopic: 338.199428085 - Chemical Formula
- C21H26N2O2
- InChI Key
- QMHJFCPHRGVEAF-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H26N2O2/c1-23-15-5-4-7-18(23)12-9-16-6-2-3-8-20(16)22-21(25)17-10-13-19(24)14-11-17/h2-3,6,8,10-11,13-14,18,24H,4-5,7,9,12,15H2,1H3,(H,22,25)
- IUPAC Name
- 4-hydroxy-N-{2-[2-(1-methylpiperidin-2-yl)ethyl]phenyl}benzamide
- SMILES
- CN1CCCCC1CCC1=CC=CC=C1NC(=O)C1=CC=C(O)C=C1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.37141 predictedDeepCCS 1.0 (2019) [M+H]+ 183.72939 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.97581 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 49443
- Predicted Properties
Property Value Source Water Solubility 0.0164 mg/mL ALOGPS logP 4.07 ALOGPS logP 3.32 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 8.55 Chemaxon pKa (Strongest Basic) 9.54 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 52.57 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 103.28 m3·mol-1 Chemaxon Polarizability 38.99 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon