N-[2-(3-methylphenoxy)ethyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 257321
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: n1(C(=O)NCCOc2cc(ccc2)C)cncc1
• Canonical SMILES: Cc1cccc(c1)OCCNC(=O)n1cncc1
• InChI: InChI=1S/C13H15N3O2/c1-11-3-2-4-12(9-11)18-8-6-15-13(17)16-7-5-14-10-16/h2-5,7,9-10H,6,8H2,1H3,(H,15,17)
• InChIKey: GOQWSTHKJNXWJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11505388
• PubChem SID: 164313231
• PubChem CID: 39869987

CALCULATED PROPERTIES

• Acid pKa: 15.290933
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2216086
• LogD (pH = 7.4): 1.2221792
• Log P: 1.2221864
• Molar Refractivity: 67.4499 cm^3
• Polarizability: 25.894014 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 104 - 106°C
• Hydrophobicity(logP): 1.132

Product Information

• Purity: 95%