1-benzyl-5-(benzylamino)-2-oxo-2,3-dihydro-1H-imidazole-4-carbonitrile

• ChemBase ID: 266251
• Molecular Formular: C18H16N4O
• Molecular Mass: 304.34584
• Monoisotopic Mass: 304.13241115
• SMILES: n1(c(c([nH]c1=O)C#N)NCc1ccccc1)Cc1ccccc1
• Canonical SMILES: N#Cc1[nH]c(=O)n(c1NCc1ccccc1)Cc1ccccc1
• InChI: InChI=1S/C18H16N4O/c19-11-16-17(20-12-14-7-3-1-4-8-14)22(18(23)21-16)13-15-9-5-2-6-10-15/h1-10,20H,12-13H2,(H,21,23)
• InChIKey: WTUGULJHOCUDMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-5-(benzylamino)-2-oxo-2,3-dihydro-1H-imidazole-4-carbonitrile
• IUPAC Traditional name: 1-benzyl-5-(benzylamino)-2-oxo-3H-imidazole-4-carbonitrile
• Synonyms: 1-benzyl-5-(benzylamino)-2-oxo-2,3-dihydro-1H-imidazole-4-carbonitrile

Database IDs

• MDL Number: MFCD16547522
• PubChem SID: 164322161
• PubChem CID: 47002639

CALCULATED PROPERTIES

• Acid pKa: 6.07687
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.9945989
• LogD (pH = 7.4): 2.157002
• Log P: 3.08837
• Molar Refractivity: 98.4617 cm^3
• Polarizability: 33.3181 Å^3
• Polar Surface Area: 68.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 3.065

Product Information

• Purity: 95%