N-{[4-(dimethylamino)phenyl]methyl}-N-[3-(2,2-dimethyloxan-4-yl)-3-(4-methoxyphenyl)propyl]acetamide

• ChemBase ID: 186949
• Molecular Formular: C28H40N2O3
• Molecular Mass: 452.6288
• Monoisotopic Mass: 452.30389315
• SMILES: N(C(=O)C)(CCC(C1CC(OCC1)(C)C)c1ccc(cc1)OC)Cc1ccc(N(C)C)cc1
• Canonical SMILES: COc1ccc(cc1)C(C1CCOC(C1)(C)C)CCN(C(=O)C)Cc1ccc(cc1)N(C)C
• InChI: InChI=1S/C28H40N2O3/c1-21(31)30(20-22-7-11-25(12-8-22)29(4)5)17-15-27(23-9-13-26(32-6)14-10-23)24-16-18-33-28(2,3)19-24/h7-14,24,27H,15-20H2,1-6H3
• InChIKey: XDQPEGIICKELSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242859
• PubChem CID: 2902315

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.354669
• LogD (pH = 7.4): 4.441625
• Log P: 4.442855
• Molar Refractivity: 136.0368 cm^3
• Polarizability: 52.381058 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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