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

• ChemBase ID: 185422
• Molecular Formular: C26H36N2O2
• Molecular Mass: 408.57624
• Monoisotopic Mass: 408.2776784
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)C)Cc1ccc(N(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(=O)N(Cc1ccc(cc1)N(C)C)CCC1(CCOC(C1)(C)C)c1ccccc1
• InChI: InChI=1S/C26H36N2O2/c1-21(29)28(19-22-11-13-24(14-12-22)27(4)5)17-15-26(23-9-7-6-8-10-23)16-18-30-25(2,3)20-26/h6-14H,15-20H2,1-5H3
• InChIKey: IWHXLLSJJIZVCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241332
• PubChem CID: 2877802

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0807996
• LogD (pH = 7.4): 4.167756
• Log P: 4.1689854
• Molar Refractivity: 124.8991 cm^3
• Polarizability: 48.03507 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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