N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 194407
• Molecular Formular: C29H41NO3
• Molecular Mass: 451.64074
• Monoisotopic Mass: 451.30864418
• SMILES: C1(CC(OCC1)C(C)C)(c1ccc(cc1)C)CCN(C(=O)C)Cc1ccc(OC(C)C)cc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)C)CCC1(CCOC(C1)C(C)C)c1ccc(cc1)C)C
• InChI: InChI=1S/C29H41NO3/c1-21(2)28-19-29(16-18-32-28,26-11-7-23(5)8-12-26)15-17-30(24(6)31)20-25-9-13-27(14-10-25)33-22(3)4/h7-14,21-22,28H,15-20H2,1-6H3
• InChIKey: QIZGCKNXFZPTNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[4-(4-methylphenyl)-2-(propan-2-yl)oxan-4-yl]ethyl}-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: N-[(4-isopropoxyphenyl)methyl]-N-{2-[2-isopropyl-4-(4-methylphenyl)oxan-4-yl]ethyl}acetamide

Database IDs

• PubChem SID: 164250317
• PubChem CID: 3396608

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.796993
• LogD (pH = 7.4): 5.7969933
• Log P: 5.7969933
• Molar Refractivity: 135.4997 cm^3
• Polarizability: 53.016777 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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