N-(2,3-dimethylcyclohexyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280978
• Molecular Formular: C12H19N3O
• Molecular Mass: 221.29876
• Monoisotopic Mass: 221.15281224
• SMILES: n1(C(=O)NC2C(C(CCC2)C)C)cncc1
• Canonical SMILES: CC1CCCC(C1C)NC(=O)n1cncc1
• InChI: InChI=1S/C12H19N3O/c1-9-4-3-5-11(10(9)2)14-12(16)15-7-6-13-8-15/h6-11H,3-5H2,1-2H3,(H,14,16)
• InChIKey: SYZSJULANIBEEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,3-dimethylcyclohexyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(2,3-dimethylcyclohexyl)imidazole-1-carboxamide
• Synonyms: N-(2,3-dimethylcyclohexyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099720
• PubChem SID: 180666509
• PubChem CID: 43145411

CALCULATED PROPERTIES

• Acid pKa: 15.421707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5154
• LogD (pH = 7.4): 1.5159706
• Log P: 1.5159779
• Molar Refractivity: 61.8909 cm^3
• Polarizability: 24.173313 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.526

Product Information

• Purity: 95%