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

• ChemBase ID: 187366
• Molecular Formular: C28H40N2O3
• Molecular Mass: 452.6288
• Monoisotopic Mass: 452.30389315
• SMILES: C1(c2ccc(cc2)OC)(CC(OCC1)(C)C)CCN(C(=O)CC)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C1(CCOC(C1)(C)C)CCN(C(=O)CC)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C28H40N2O3/c1-7-26(31)30(20-22-8-12-24(13-9-22)29(4)5)18-16-28(17-19-33-27(2,3)21-28)23-10-14-25(32-6)15-11-23/h8-15H,7,16-21H2,1-6H3
• InChIKey: VRNJWDWDZJRJPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243276
• PubChem CID: 2901509

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.623664
• LogD (pH = 7.4): 4.7106204
• Log P: 4.7118497
• Molar Refractivity: 135.9892 cm^3
• Polarizability: 52.38059 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds