N-(furan-2-ylmethyl)-N-[(2,3,4,6-tetramethylcyclohex-3-en-1-yl)methyl]acetamide

• ChemBase ID: 181628
• Molecular Formular: C18H27NO2
• Molecular Mass: 289.41248
• Monoisotopic Mass: 289.20417911
• SMILES: C1(=C(CC(C(C1C)CN(C(=O)C)Cc1occc1)C)C)C
• Canonical SMILES: CC1CC(=C(C(C1CN(C(=O)C)Cc1ccco1)C)C)C
• InChI: InChI=1S/C18H27NO2/c1-12-9-13(2)18(15(4)14(12)3)11-19(16(5)20)10-17-7-6-8-21-17/h6-8,13,15,18H,9-11H2,1-5H3
• InChIKey: HMICBVNADTYEPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-N-[(2,3,4,6-tetramethylcyclohex-3-en-1-yl)methyl]acetamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-N-[(2,3,4,6-tetramethylcyclohex-3-en-1-yl)methyl]acetamide

Database IDs

• PubChem SID: 164237538
• PubChem CID: 5221368

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0149052
• LogD (pH = 7.4): 3.014906
• Log P: 3.014906
• Molar Refractivity: 85.7856 cm^3
• Polarizability: 33.209763 Å^3
• Polar Surface Area: 33.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds