N-(3-ethoxypropyl)-1H-imidazole-1-carboxamide

• ChemBase ID: 280950
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: n1(C(=O)NCCCOCC)cncc1
• Canonical SMILES: CCOCCCNC(=O)n1cncc1
• InChI: InChI=1S/C9H15N3O2/c1-2-14-7-3-4-11-9(13)12-6-5-10-8-12/h5-6,8H,2-4,7H2,1H3,(H,11,13)
• InChIKey: JGIASSMFJBRYLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-ethoxypropyl)-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-(3-ethoxypropyl)imidazole-1-carboxamide
• Synonyms: N-(3-ethoxypropyl)-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099688
• PubChem SID: 180666481
• PubChem CID: 39871178

CALCULATED PROPERTIES

• Molar Refractivity: 52.514 cm^3
• Polarizability: 20.104034 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 15.32222
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.56607026
• LogD (pH = 7.4): -0.56549966
• Log P: -0.5654924

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.503

Product Information

• Purity: 95%