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

• ChemBase ID: 185397
• Molecular Formular: C27H38N2O2
• Molecular Mass: 422.60282
• Monoisotopic Mass: 422.29332847
• SMILES: N(C(=O)C)(Cc1ccc(N(C)C)cc1)CCC1(CC(OCC1)(C)C)Cc1ccccc1
• Canonical SMILES: CC(=O)N(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)Cc1ccccc1
• InChI: InChI=1S/C27H38N2O2/c1-22(30)29(20-24-11-13-25(14-12-24)28(4)5)17-15-27(16-18-31-26(2,3)21-27)19-23-9-7-6-8-10-23/h6-14H,15-21H2,1-5H3
• InChIKey: SUKYGHHMICKDFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241307
• PubChem CID: 4663220

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.525368
• LogD (pH = 7.4): 4.6123247
• Log P: 4.613554
• Molar Refractivity: 129.5001 cm^3
• Polarizability: 49.8034 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