N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}propanamide

• ChemBase ID: 200250
• Molecular Formular: C23H35NO4
• Molecular Mass: 389.5283
• Monoisotopic Mass: 389.25660861
• SMILES: C1(CC(OCC1)(C)C)(CCN(C(=O)CC)Cc1cc2c(OCO2)cc1)C(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccc2c(c1)OCO2)CCC1(CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C23H35NO4/c1-6-21(25)24(14-18-7-8-19-20(13-18)27-16-26-19)11-9-23(17(2)3)10-12-28-22(4,5)15-23/h7-8,13,17H,6,9-12,14-16H2,1-5H3
• InChIKey: CZCARHUUZYJPRS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-{2-[2,2-dimethyl-4-(propan-2-yl)oxan-4-yl]ethyl}propanamide
• IUPAC Traditional name: N-(2H-1,3-benzodioxol-5-ylmethyl)-N-[2-(4-isopropyl-2,2-dimethyloxan-4-yl)ethyl]propanamide

Database IDs

• PubChem SID: 164256160
• PubChem CID: 3747445

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9824939
• LogD (pH = 7.4): 3.9824946
• Log P: 3.9824946
• Molar Refractivity: 109.9189 cm^3
• Polarizability: 43.42434 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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