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

• ChemBase ID: 186985
• Molecular Formular: C27H29NO5
• Molecular Mass: 447.52286
• Monoisotopic Mass: 447.20457303
• SMILES: c1(cc2c(OCO2)cc1)C(CCN(C(=O)C)Cc1cc(c(cc1)OC)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1OC)CN(C(=O)C)CCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C27H29NO5/c1-19(29)28(17-20-9-11-24(30-2)26(15-20)31-3)14-13-23(21-7-5-4-6-8-21)22-10-12-25-27(16-22)33-18-32-25/h4-12,15-16,23H,13-14,17-18H2,1-3H3
• InChIKey: JZTSCFGXWALULC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164242895
• PubChem CID: 3483691

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: 49.266308 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds