N-[3-(diethylamino)propyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280991
• Molecular Formular: C11H20N4O
• Molecular Mass: 224.3027
• Monoisotopic Mass: 224.16371128
• SMILES: n1(C(=O)NCCCN(CC)CC)cncc1
• Canonical SMILES: CCN(CCCNC(=O)n1cncc1)CC
• InChI: InChI=1S/C11H20N4O/c1-3-14(4-2)8-5-6-13-11(16)15-9-7-12-10-15/h7,9-10H,3-6,8H2,1-2H3,(H,13,16)
• InChIKey: YPPBBFYXLAHWRV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(diethylamino)propyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[3-(diethylamino)propyl]imidazole-1-carboxamide
• Synonyms: N-[3-(diethylamino)propyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099732
• PubChem SID: 180666522
• PubChem CID: 39871290

CALCULATED PROPERTIES

• Acid pKa: 15.322743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5860534
• LogD (pH = 7.4): -2.547091
• Log P: -0.1430644
• Molar Refractivity: 64.2382 cm^3
• Polarizability: 24.58729 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.342

Product Information

• Purity: 95%