N-{3-[methyl(phenyl)amino]propyl}-1H-imidazole-1-carboxamide

• ChemBase ID: 280969
• Molecular Formular: C14H18N4O
• Molecular Mass: 258.31892
• Monoisotopic Mass: 258.14806122
• SMILES: n1(C(=O)NCCCN(c2ccccc2)C)cncc1
• Canonical SMILES: CN(c1ccccc1)CCCNC(=O)n1cncc1
• InChI: InChI=1S/C14H18N4O/c1-17(13-6-3-2-4-7-13)10-5-8-16-14(19)18-11-9-15-12-18/h2-4,6-7,9,11-12H,5,8,10H2,1H3,(H,16,19)
• InChIKey: WZABRWZSMMMIMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[methyl(phenyl)amino]propyl}-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-{3-[methyl(phenyl)amino]propyl}imidazole-1-carboxamide
• Synonyms: N-{3-[methyl(phenyl)amino]propyl}-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099710
• PubChem SID: 180666500
• PubChem CID: 39871228

CALCULATED PROPERTIES

• Acid pKa: 15.322739
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7657385
• LogD (pH = 7.4): 1.0297847
• Log P: 1.0344399
• Molar Refractivity: 75.2395 cm^3
• Polarizability: 28.268217 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.323

Product Information

• Purity: 95%