N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]propanamide

• ChemBase ID: 185859
• Molecular Formular: C28H40N2O2
• Molecular Mass: 436.6294
• Monoisotopic Mass: 436.30897853
• SMILES: N(C(=O)CC)(CCC(C1CC(OCC1)(C)C)c1ccccc1)Cc1ccc(N(C)C)cc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)N(C)C)CCC(c1ccccc1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C28H40N2O2/c1-6-27(31)30(21-22-12-14-25(15-13-22)29(4)5)18-16-26(23-10-8-7-9-11-23)24-17-19-32-28(2,3)20-24/h7-15,24,26H,6,16-21H2,1-5H3
• InChIKey: MGXGZBQGUWYKSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]propanamide
• IUPAC Traditional name: N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-phenylpropyl]propanamide

Database IDs

• PubChem SID: 164241769
• PubChem CID: 3129826

CALCULATED PROPERTIES

• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.212876
• LogD (pH = 7.4): 5.2998323
• Log P: 5.3010616
• Molar Refractivity: 134.2005 cm^3
• Polarizability: 51.72612 Å^3

PROPERTIES

Product Information

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