Metabolite N-demethylencainide
- Name
- N-demethylencainide
- Description
- Not Available
- Structure
Structure for N-demethylencainide
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 338.451
Monoisotopic: 338.199428085 - Chemical Formula
- C21H26N2O2
- InChI Key
- QLMVRMLCNYDKJN-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H26N2O2/c1-25-19-13-10-17(11-14-19)21(24)23-20-8-3-2-6-16(20)9-12-18-7-4-5-15-22-18/h2-3,6,8,10-11,13-14,18,22H,4-5,7,9,12,15H2,1H3,(H,23,24)
- IUPAC Name
- 4-methoxy-N-{2-[2-(piperidin-2-yl)ethyl]phenyl}benzamide
- SMILES
- COC1=CC=C(C=C1)C(=O)NC1=CC=CC=C1CCC1CCCCN1
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 175.76979 predictedDeepCCS 1.0 (2019) [M+H]+ 178.12799 predictedDeepCCS 1.0 (2019) [M+Na]+ 184.22115 predictedDeepCCS 1.0 (2019) - External Links
- ChemSpider
- 50253
- Predicted Properties
Property Value Source Water Solubility 0.00168 mg/mL ALOGPS logP 3.9 ALOGPS logP 4.11 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) 15.52 Chemaxon pKa (Strongest Basic) 10.27 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 50.36 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 102.47 m3·mol-1 Chemaxon Polarizability 38.83 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 Yes Chemaxon