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

• ChemBase ID: 193129
• Molecular Formular: C29H33NO4
• Molecular Mass: 459.57662
• Monoisotopic Mass: 459.24095854
• SMILES: c1(cc2c(OCO2)cc1)C(CCN(C(=O)CC)Cc1ccc(OC(C)C)cc1)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(cc1)OC(C)C)CCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C29H33NO4/c1-4-29(31)30(19-22-10-13-25(14-11-22)34-21(2)3)17-16-26(23-8-6-5-7-9-23)24-12-15-27-28(18-24)33-20-32-27/h5-15,18,21,26H,4,16-17,19-20H2,1-3H3
• InChIKey: HBYXWPJGCVXNIN-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}propanamide
• IUPAC Traditional name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-[(4-isopropoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164249039
• PubChem CID: 3580889

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.959543
• LogD (pH = 7.4): 5.959544
• Log P: 5.959544
• Molar Refractivity: 133.5085 cm^3
• Polarizability: 52.282024 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