N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}acetamide

• ChemBase ID: 185317
• Molecular Formular: C27H38N2O3
• Molecular Mass: 438.60222
• Monoisotopic Mass: 438.28824309
• SMILES: C1(c2c(OC)cccc2)(CC(OCC1)(C)C)CCN(C(=O)C)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccccc1C1(CCOC(C1)(C)C)CCN(C(=O)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C27H38N2O3/c1-21(30)29(19-22-11-13-23(14-12-22)28(4)5)17-15-27(16-18-32-26(2,3)20-27)24-9-7-8-10-25(24)31-6/h7-14H,15-20H2,1-6H3
• InChIKey: BCIULTFOTMBIAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}acetamide
• IUPAC Traditional name: N-{[4-(dimethylamino)phenyl]methyl}-N-{2-[4-(2-methoxyphenyl)-2,2-dimethyloxan-4-yl]ethyl}acetamide

Database IDs

• PubChem SID: 164241227
• PubChem CID: 3129827

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9231281
• LogD (pH = 7.4): 4.0100846
• Log P: 4.011314
• Molar Refractivity: 131.3623 cm^3
• Polarizability: 50.53674 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds