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

• ChemBase ID: 188893
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: C(c1cc2c(OCO2)cc1)(c1c(OC)cccc1)CCN(C(=O)C)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)C)CCC(c1ccccc1OC)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H29NO5/c1-19(29)28(17-20-8-11-22(30-2)12-9-20)15-14-23(24-6-4-5-7-25(24)31-3)21-10-13-26-27(16-21)33-18-32-26/h4-13,16,23H,14-15,17-18H2,1-3H3
• InChIKey: WBPFARVYPLNFMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244803
• PubChem CID: 3137715

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.3279533
• LogD (pH = 7.4): 4.327954
• Log P: 4.327954
• Molar Refractivity: 126.1774 cm^3
• Polarizability: 49.264515 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Diastereomers
• Classification: Derivatives & analogs of Natural Compounds