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

• ChemBase ID: 189084
• Molecular Formular: C27H29NO4
• Molecular Mass: 431.52346
• Monoisotopic Mass: 431.20965841
• SMILES: c1(cc2c(OCO2)cc1)C(CCN(C(=O)CC)Cc1ccc(cc1)OC)c1ccccc1
• Canonical SMILES: COc1ccc(cc1)CN(C(=O)CC)CCC(c1ccc2c(c1)OCO2)c1ccccc1
• InChI: InChI=1S/C27H29NO4/c1-3-27(29)28(18-20-9-12-23(30-2)13-10-20)16-15-24(21-7-5-4-6-8-21)22-11-14-25-26(17-22)32-19-31-25/h4-14,17,24H,3,15-16,18-19H2,1-2H3
• InChIKey: DKKAEBNTCBNCFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244994
• PubChem CID: 3149173

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.1861606
• LogD (pH = 7.4): 5.186161
• Log P: 5.186161
• Molar Refractivity: 124.3411 cm^3
• Polarizability: 48.59477 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds