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

• ChemBase ID: 280937
• Molecular Formular: C8H14N4O
• Molecular Mass: 182.22296
• Monoisotopic Mass: 182.11676109
• SMILES: n1(C(=O)NCCN(C)C)cncc1
• Canonical SMILES: CN(CCNC(=O)n1cncc1)C
• InChI: InChI=1S/C8H14N4O/c1-11(2)5-4-10-8(13)12-6-3-9-7-12/h3,6-7H,4-5H2,1-2H3,(H,10,13)
• InChIKey: IRDMYYYAUPSGDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11099675
• PubChem SID: 180666468
• PubChem CID: 39871145

CALCULATED PROPERTIES

• Acid pKa: 15.305506
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.8035011
• LogD (pH = 7.4): -2.0540233
• Log P: -0.91664004
• Molar Refractivity: 49.8756 cm^3
• Polarizability: 19.075947 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.953

Product Information

• Purity: 95%