N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide

• ChemBase ID: 193447
• Molecular Formular: C28H31NO4
• Molecular Mass: 445.55004
• Monoisotopic Mass: 445.22530848
• SMILES: c1(cc2c(OCO2)cc1)C(CCN(C(=O)C)Cc1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)C)CCC(c1ccc2c(c1)OCO2)c1ccccc1)C
• InChI: InChI=1S/C28H31NO4/c1-20(2)33-25-12-9-22(10-13-25)18-29(21(3)30)16-15-26(23-7-5-4-6-8-23)24-11-14-27-28(17-24)32-19-31-27/h4-14,17,20,26H,15-16,18-19H2,1-3H3
• InChIKey: VCRKRTIIHLUAOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-{[4-(propan-2-yloxy)phenyl]methyl}acetamide
• IUPAC Traditional name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-[(4-isopropoxyphenyl)methyl]acetamide

Database IDs

• PubChem SID: 164249357
• PubChem CID: 3137707

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.259008
• LogD (pH = 7.4): 5.259008
• Log P: 5.259008
• Molar Refractivity: 128.8816 cm^3
• Polarizability: 50.43812 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds