1-benzyl-N,N-dimethyl-1H-imidazole-5-carboxamide

• ChemBase ID: 75872
• Molecular Formular: C13H15N3O
• Molecular Mass: 229.2777
• Monoisotopic Mass: 229.12151212
• SMILES: n1cn(Cc2ccccc2)c(c1)C(=O)N(C)C
• Canonical SMILES: CN(C(=O)c1cncn1Cc1ccccc1)C
• InChI: InChI=1S/C13H15N3O/c1-15(2)13(17)12-8-14-10-16(12)9-11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3
• InChIKey: GXZORRZVOFHVJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-N,N-dimethyl-1H-imidazole-5-carboxamide
• IUPAC Traditional name: 3-benzyl-N,N-dimethylimidazole-4-carboxamide
• Synonyms: 1-Benzyl-5-(dimethylcarbamoyl)-1H-imidazole; 1-Benzyl-N,N-dimethyl-1H-imidazole-5-carboxamide 97%; 1-Benzyl-N,N-dimethyl-1H-imidazole-5-carboxamide

Database IDs

• CAS Number: 850429-56-0
• MDL Number: MFCD06659897
• PubChem SID: 162040790
• PubChem CID: 7204872

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.922263
• LogD (pH = 7.4): 1.0193939
• Log P: 1.0209185
• Molar Refractivity: 67.2714 cm^3
• Polarizability: 25.01724 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-128°C

Safety Information

• Storage Warning: Irritant/Keep Cold

Product Information

• Purity: 95+%; 98%