N-{2-[bis(propan-2-yl)amino]ethyl}-1H-imidazole-1-carboxamide

• ChemBase ID: 280957
• Molecular Formular: C12H22N4O
• Molecular Mass: 238.32928
• Monoisotopic Mass: 238.17936134
• SMILES: n1(C(=O)NCCN(C(C)C)C(C)C)cncc1
• Canonical SMILES: CC(N(C(C)C)CCNC(=O)n1cncc1)C
• InChI: InChI=1S/C12H22N4O/c1-10(2)16(11(3)4)8-6-14-12(17)15-7-5-13-9-15/h5,7,9-11H,6,8H2,1-4H3,(H,14,17)
• InChIKey: MSKMBXDBXGKGAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[bis(propan-2-yl)amino]ethyl}-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[2-(diisopropylamino)ethyl]imidazole-1-carboxamide
• Synonyms: N-[2-(diisopropylamino)ethyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099697
• PubChem SID: 180666488
• PubChem CID: 21978296

CALCULATED PROPERTIES

• Acid pKa: 15.305496
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.7749908
• LogD (pH = 7.4): -1.5548089
• Log P: 0.63012594
• Molar Refractivity: 68.2104 cm^3
• Polarizability: 26.426847 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.723

Product Information

• Purity: 95%