N-[3-(2,2-dimethyloxan-4-yl)-4-methylpentyl]-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 196810
• Molecular Formular: C20H33NO3
• Molecular Mass: 335.48092
• Monoisotopic Mass: 335.24604392
• SMILES: N(C(=O)C)(Cc1occc1)CCC(C1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: CC(C(C1CCOC(C1)(C)C)CCN(C(=O)C)Cc1ccco1)C
• InChI: InChI=1S/C20H33NO3/c1-15(2)19(17-9-12-24-20(4,5)13-17)8-10-21(16(3)22)14-18-7-6-11-23-18/h6-7,11,15,17,19H,8-10,12-14H2,1-5H3
• InChIKey: VLJBAHSCBUFIGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252720
• PubChem CID: 3692345

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1505122
• LogD (pH = 7.4): 3.1505125
• Log P: 3.1505125
• Molar Refractivity: 96.5905 cm^3
• Polarizability: 37.824768 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds