N-[2-(4-methoxyphenyl)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280963
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(C(=O)NCCc2ccc(cc2)OC)cncc1
• Canonical SMILES: COc1ccc(cc1)CCNC(=O)n1cncc1
• InChI: InChI=1S/C13H15N3O2/c1-18-12-4-2-11(3-5-12)6-7-15-13(17)16-9-8-14-10-16/h2-5,8-10H,6-7H2,1H3,(H,15,17)
• InChIKey: FYNUGVRGMLMBHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099704
• PubChem SID: 180666494
• PubChem CID: 39871219

CALCULATED PROPERTIES

• Acid pKa: 15.31878
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9196006
• LogD (pH = 7.4): 0.9201712
• Log P: 0.9201785
• Molar Refractivity: 67.6873 cm^3
• Polarizability: 25.967205 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.473

Product Information

• Purity: 95%