N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 254398
• Molecular Formular: C14H17N3O3
• Molecular Mass: 275.30308
• Monoisotopic Mass: 275.12699142
• SMILES: n1(C(=O)NCCc2cc(c(cc2)OC)OC)cncc1
• Canonical SMILES: COc1cc(CCNC(=O)n2cncc2)ccc1OC
• InChI: InChI=1S/C14H17N3O3/c1-19-12-4-3-11(9-13(12)20-2)5-6-16-14(18)17-8-7-15-10-17/h3-4,7-10H,5-6H2,1-2H3,(H,16,18)
• InChIKey: ISXWUCCDWWMEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[2-(3,4-dimethoxyphenyl)ethyl]imidazole-1-carboxamide
• Synonyms: N-[2-(3,4-dimethoxyphenyl)ethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD09802165
• PubChem SID: 164310308
• PubChem CID: 17529507

CALCULATED PROPERTIES

• Acid pKa: 15.31878
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7619294
• LogD (pH = 7.4): 0.7624999
• Log P: 0.7625072
• Molar Refractivity: 74.1505 cm^3
• Polarizability: 28.502378 Å^3
• Polar Surface Area: 65.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.212

Product Information

• Purity: 95%