N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-imidazole-1-carboxamide

• ChemBase ID: 280972
• Molecular Formular: C11H18N4O
• Molecular Mass: 222.28682
• Monoisotopic Mass: 222.14806122
• SMILES: n1(C(=O)NCC2N(CCC2)CC)cncc1
• Canonical SMILES: CCN1CCCC1CNC(=O)n1cncc1
• InChI: InChI=1S/C11H18N4O/c1-2-14-6-3-4-10(14)8-13-11(16)15-7-5-12-9-15/h5,7,9-10H,2-4,6,8H2,1H3,(H,13,16)
• InChIKey: UZOJRKIEBJHXSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-imidazole-1-carboxamide
• IUPAC Traditional name: N-[(1-ethylpyrrolidin-2-yl)methyl]imidazole-1-carboxamide
• Synonyms: N-[(1-ethylpyrrolidin-2-yl)methyl]-1H-imidazole-1-carboxamide

Database IDs

• MDL Number: MFCD11099714
• PubChem SID: 180666503
• PubChem CID: 43145410

CALCULATED PROPERTIES

• Acid pKa: 15.301512
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.9653018
• LogD (pH = 7.4): -1.2128348
• Log P: -0.094267555
• Molar Refractivity: 61.8354 cm^3
• Polarizability: 23.863726 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.185

Product Information

• Purity: 95%