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

• ChemBase ID: 193339
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: c1(cc2c(OCO2)cc1)C(CCN(C(=O)C)Cc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)CCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C26H27NO4/c1-19(28)27(17-20-8-11-23(29-2)12-9-20)15-14-24(21-6-4-3-5-7-21)22-10-13-25-26(16-22)31-18-30-25/h3-13,16,24H,14-15,17-18H2,1-2H3
• InChIKey: LDOFBEQHEPICKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249249
• PubChem CID: 3705380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.485625
• LogD (pH = 7.4): 4.4856253
• Log P: 4.4856253
• Molar Refractivity: 119.7142 cm^3
• Polarizability: 46.751328 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds