N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-(furan-2-ylmethyl)acetamide

• ChemBase ID: 202291
• Molecular Formular: C21H35NO3
• Molecular Mass: 349.5075
• Monoisotopic Mass: 349.26169399
• SMILES: N(C(=O)C)(Cc1occc1)CCC1(CC(OCC1)(C)C)CCC(C)C
• Canonical SMILES: CC(CCC1(CCOC(C1)(C)C)CCN(C(=O)C)Cc1ccco1)C
• InChI: InChI=1S/C21H35NO3/c1-17(2)8-9-21(11-14-25-20(4,5)16-21)10-12-22(18(3)23)15-19-7-6-13-24-19/h6-7,13,17H,8-12,14-16H2,1-5H3
• InChIKey: XTZVNPCEIGOVPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-(furan-2-ylmethyl)acetamide
• IUPAC Traditional name: N-{2-[2,2-dimethyl-4-(3-methylbutyl)oxan-4-yl]ethyl}-N-(furan-2-ylmethyl)acetamide

Database IDs

• PubChem SID: 164258201
• PubChem CID: 3748072

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.608109
• LogD (pH = 7.4): 3.6081092
• Log P: 3.6081092
• Molar Refractivity: 101.118 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