N-(1-phenylethyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280947
• Molecular Formular: C12H13N3O
• Molecular Mass: 215.25112
• Monoisotopic Mass: 215.10586205
• SMILES: n1(C(=O)NC(c2ccccc2)C)cncc1
• Canonical SMILES: CC(c1ccccc1)NC(=O)n1cncc1
• InChI: InChI=1S/C12H13N3O/c1-10(11-5-3-2-4-6-11)14-12(16)15-8-7-13-9-15/h2-10H,1H3,(H,14,16)
• InChIKey: LBUGXHLSGRNSOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-phenylethyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(1-phenylethyl)imidazole-1-carboxamide
• Synonyms: N-(1-phenylethyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099685
• PubChem SID: 180666478
• PubChem CID: 4387100

CALCULATED PROPERTIES

• Acid pKa: 15.400543
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2051859
• LogD (pH = 7.4): 1.2057563
• Log P: 1.2057636
• Molar Refractivity: 60.8879 cm^3
• Polarizability: 23.44015 Å^3
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.534

Product Information

• Purity: 95%