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

• ChemBase ID: 198014
• Molecular Formular: C20H25NO4
• Molecular Mass: 343.4168
• Monoisotopic Mass: 343.17835829
• SMILES: N(C(=O)C)(Cc1cc2c(OCO2)cc1)CCC(c1occc1)C(C)C
• Canonical SMILES: CC(C(c1ccco1)CCN(C(=O)C)Cc1ccc2c(c1)OCO2)C
• InChI: InChI=1S/C20H25NO4/c1-14(2)17(18-5-4-10-23-18)8-9-21(15(3)22)12-16-6-7-19-20(11-16)25-13-24-19/h4-7,10-11,14,17H,8-9,12-13H2,1-3H3
• InChIKey: CMXBSXMYHNZPFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253924
• PubChem CID: 5125028

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2233727
• LogD (pH = 7.4): 3.2233732
• Log P: 3.2233732
• Molar Refractivity: 94.7735 cm^3
• Polarizability: 37.032024 Å^3
• Polar Surface Area: 51.91 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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