1-amino-N-[1-(1H-imidazol-1-yl)propan-2-yl]cyclopentane-1-carboxamide

• ChemBase ID: 242093
• Molecular Formular: C12H20N4O
• Molecular Mass: 236.3134
• Monoisotopic Mass: 236.16371128
• SMILES: C(=O)(NC(Cn1cncc1)C)C1(N)CCCC1
• Canonical SMILES: CC(NC(=O)C1(N)CCCC1)Cn1cncc1
• InChI: InChI=1S/C12H20N4O/c1-10(8-16-7-6-14-9-16)15-11(17)12(13)4-2-3-5-12/h6-7,9-10H,2-5,8,13H2,1H3,(H,15,17)
• InChIKey: JAIJNYBWJDIEJL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-amino-N-[1-(1H-imidazol-1-yl)propan-2-yl]cyclopentane-1-carboxamide
• IUPAC Traditional name: 1-amino-N-[1-(imidazol-1-yl)propan-2-yl]cyclopentane-1-carboxamide
• Synonyms: 1-amino-N-[1-(1H-imidazol-1-yl)propan-2-yl]cyclopentane-1-carboxamide

Database IDs

• MDL Number: MFCD12528465
• PubChem SID: 164298003
• PubChem CID: 54925434

CALCULATED PROPERTIES

• Acid pKa: 15.301526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.1835802
• LogD (pH = 7.4): -1.2524182
• Log P: 0.17560884
• Molar Refractivity: 65.5346 cm^3
• Polarizability: 25.725363 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.243

Product Information

• Purity: 95%