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

• ChemBase ID: 193110
• Molecular Formular: C29H33NO4
• Molecular Mass: 459.57662
• Monoisotopic Mass: 459.24095854
• SMILES: N(C(=O)C)(Cc1ccc(OC(C)C)cc1)CCC(c1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN(C(=O)C)CCC(c1ccc2c(c1)OCO2)Cc1ccccc1)C
• InChI: InChI=1S/C29H33NO4/c1-21(2)34-27-12-9-24(10-13-27)19-30(22(3)31)16-15-26(17-23-7-5-4-6-8-23)25-11-14-28-29(18-25)33-20-32-28/h4-14,18,21,26H,15-17,19-20H2,1-3H3
• InChIKey: FTQRLEMZWMYSLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249020
• PubChem CID: 2921217

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.7035766
• LogD (pH = 7.4): 5.703577
• Log P: 5.703577
• Molar Refractivity: 133.4826 cm^3
• Polarizability: 52.206615 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds