N-[3-(2H-1,3-benzodioxol-5-yl)-4-phenylbutyl]-N-(2H-1,3-benzodioxol-5-ylmethyl)acetamide

• ChemBase ID: 194385
• Molecular Formular: C27H27NO5
• Molecular Mass: 445.50698
• Monoisotopic Mass: 445.18892297
• SMILES: N(C(=O)C)(Cc1cc2c(OCO2)cc1)CCC(c1cc2c(OCO2)cc1)Cc1ccccc1
• Canonical SMILES: CC(=O)N(Cc1ccc2c(c1)OCO2)CCC(c1ccc2c(c1)OCO2)Cc1ccccc1
• InChI: InChI=1S/C27H27NO5/c1-19(29)28(16-21-7-9-24-26(14-21)32-17-30-24)12-11-23(13-20-5-3-2-4-6-20)22-8-10-25-27(15-22)33-18-31-25/h2-10,14-15,23H,11-13,16-18H2,1H3
• InChIKey: NEEMVQPGLUOCMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250295
• PubChem CID: 3149170

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.711098
• LogD (pH = 7.4): 4.7110987
• Log P: 4.7110987
• Molar Refractivity: 123.6189 cm^3
• Polarizability: 48.46057 Å^3
• Polar Surface Area: 57.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds