N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide hydrochloride

• ChemBase ID: 185983
• Molecular Formular: C27H39ClN2O3
• Molecular Mass: 475.06316
• Monoisotopic Mass: 474.2649208
• SMILES: C1(CC(N(CC1C)C)C)(CCN(C(=O)C)Cc1cc(c(cc1)OC)OC)c1ccccc1.Cl
• Canonical SMILES: COc1cc(ccc1OC)CN(C(=O)C)CCC1(CC(C)N(CC1C)C)c1ccccc1.Cl
• InChI: InChI=1S/C27H38N2O3.ClH/c1-20-18-28(4)21(2)17-27(20,24-10-8-7-9-11-24)14-15-29(22(3)30)19-23-12-13-25(31-5)26(16-23)32-6;/h7-13,16,20-21H,14-15,17-19H2,1-6H3;1H
• InChIKey: WHLDUMYRCYKZOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide hydrochloride
• IUPAC Traditional name: N-[(3,4-dimethoxyphenyl)methyl]-N-[2-(1,2,5-trimethyl-4-phenylpiperidin-4-yl)ethyl]acetamide hydrochloride

Database IDs

• PubChem SID: 164241893
• PubChem CID: 52993444

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.46956766
• LogD (pH = 7.4): 1.5977548
• Log P: 3.895615
• Molar Refractivity: 130.2059 cm^3
• Polarizability: 50.915287 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Description: Diastereomers, Rotamers
• Classification: Derivatives & analogs of Natural Compounds