N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylacetamide

• ChemBase ID: 193963
• Molecular Formular: C26H27NO4
• Molecular Mass: 417.49688
• Monoisotopic Mass: 417.19400835
• SMILES: C(c1cc2c(OCO2)cc1)(c1c(OC)cccc1)CCN(C(=O)C)Cc1ccccc1
• Canonical SMILES: COc1ccccc1C(c1ccc2c(c1)OCO2)CCN(C(=O)C)Cc1ccccc1
• InChI: InChI=1S/C26H27NO4/c1-19(28)27(17-20-8-4-3-5-9-20)15-14-22(23-10-6-7-11-24(23)29-2)21-12-13-25-26(16-21)31-18-30-25/h3-13,16,22H,14-15,17-18H2,1-2H3
• InChIKey: WVYDHECISOYMRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylacetamide
• IUPAC Traditional name: N-[3-(2H-1,3-benzodioxol-5-yl)-3-(2-methoxyphenyl)propyl]-N-benzylacetamide

Database IDs

• PubChem SID: 164249873
• PubChem CID: 3137713

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: 46.75151 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