N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

• ChemBase ID: 193123
• Molecular Formular: C28H31NO5
• Molecular Mass: 461.54944
• Monoisotopic Mass: 461.2202231
• SMILES: c1(cc2c(OCO2)cc1)C(CCN(C(=O)CC)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: CCC(=O)N(Cc1ccc(c(c1)OC)OC)CCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C28H31NO5/c1-4-28(30)29(18-20-10-12-24(31-2)26(16-20)32-3)15-14-23(21-8-6-5-7-9-21)22-11-13-25-27(17-22)34-19-33-25/h5-13,16-17,23H,4,14-15,18-19H2,1-3H3
• InChIKey: FCLWANZRIGGYRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide
• IUPAC Traditional name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-phenylpropyl]-N-[(3,4-dimethoxyphenyl)methyl]propanamide

Database IDs

• PubChem SID: 164249033
• PubChem CID: 3149172

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 5.028489
• LogD (pH = 7.4): 5.0284896
• Log P: 5.0284896
• Molar Refractivity: 130.8043 cm^3
• Polarizability: 51.108307 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds