N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(dimethylamino)phenyl]methyl}propanamide

• ChemBase ID: 185517
• Molecular Formular: C27H38N2O2
• Molecular Mass: 422.60282
• Monoisotopic Mass: 422.29332847
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)CC)Cc1ccc(N(C)C)cc1)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C27H38N2O2/c1-6-25(30)29(20-22-12-14-24(15-13-22)28(4)5)18-16-27(23-10-8-7-9-11-23)17-19-31-26(2,3)21-27/h7-15H,6,16-21H2,1-5H3
• InChIKey: AGYVFTAWGSGZBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(dimethylamino)phenyl]methyl}propanamide
• IUPAC Traditional name: N-[2-(2,2-dimethyl-4-phenyloxan-4-yl)ethyl]-N-{[4-(dimethylamino)phenyl]methyl}propanamide

Database IDs

• PubChem SID: 164241427
• PubChem CID: 2877778

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.7813354
• LogD (pH = 7.4): 4.868292
• Log P: 4.869521
• Molar Refractivity: 129.526 cm^3
• Polarizability: 49.880295 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers
• Classification: Derivatives & analogs of Natural Compounds