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

• ChemBase ID: 201628
• Molecular Formular: C21H35NO3
• Molecular Mass: 349.5075
• Monoisotopic Mass: 349.26169399
• SMILES: N(C(=O)CC)(Cc1occc1)CCC(C1CC(OCC1)(C)C)C(C)C
• Canonical SMILES: CCC(=O)N(Cc1ccco1)CCC(C1CCOC(C1)(C)C)C(C)C
• InChI: InChI=1S/C21H35NO3/c1-6-20(23)22(15-18-8-7-12-24-18)11-9-19(16(2)3)17-10-13-25-21(4,5)14-17/h7-8,12,16-17,19H,6,9-11,13-15H2,1-5H3
• InChIKey: LSPWQLQHZZKYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257538
• PubChem CID: 5112314

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.851048
• LogD (pH = 7.4): 3.8510485
• Log P: 3.8510485
• Molar Refractivity: 101.2174 cm^3
• Polarizability: 39.66618 Å^3
• Polar Surface Area: 42.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds