N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280960
• Molecular Formular: C13H24N4O
• Molecular Mass: 252.35586
• Monoisotopic Mass: 252.19501141
• SMILES: n1(C(=O)NC(CCCN(CC)CC)C)cncc1
• Canonical SMILES: CCN(CCCC(NC(=O)n1cncc1)C)CC
• InChI: InChI=1S/C13H24N4O/c1-4-16(5-2)9-6-7-12(3)15-13(18)17-10-8-14-11-17/h8,10-12H,4-7,9H2,1-3H3,(H,15,18)
• InChIKey: UYJPKIPLLGOTBV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[5-(diethylamino)pentan-2-yl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[5-(diethylamino)pentan-2-yl]imidazole-1-carboxamide
• Synonyms: N-[4-(diethylamino)-1-methylbutyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099701
• PubChem SID: 180666491
• PubChem CID: 43327960

CALCULATED PROPERTIES

• Acid pKa: 15.429454
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6717296
• LogD (pH = 7.4): -1.7801242
• Log P: 0.7908733
• Molar Refractivity: 73.3016 cm^3
• Polarizability: 28.267273 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.206

Product Information

• Purity: 95%