N-(carbamimidoylmethyl)-N-cyclopropylbenzamide hydrochloride

• ChemBase ID: 277276
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: N(C(=O)c1ccccc1)(C1CC1)CC(=N)N.Cl
• Canonical SMILES: O=C(c1ccccc1)N(C1CC1)CC(=N)N.Cl
• InChI: InChI=1S/C12H15N3O.ClH/c13-11(14)8-15(10-6-7-10)12(16)9-4-2-1-3-5-9;/h1-5,10H,6-8H2,(H3,13,14);1H
• InChIKey: POYOXRGJRUVLJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(carbamimidoylmethyl)-N-cyclopropylbenzamide hydrochloride
• IUPAC Traditional name: N-(carbamimidoylmethyl)-N-cyclopropylbenzamide hydrochloride
• Synonyms: N-(carbamimidoylmethyl)-N-cyclopropylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD19686402
• PubChem SID: 164333186
• PubChem CID: 54594588

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9375625
• LogD (pH = 7.4): -1.92029
• Log P: 0.47767165
• Molar Refractivity: 72.6419 cm^3
• Polarizability: 23.50175 Å^3
• Polar Surface Area: 70.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.318

Product Information

• Purity: 95%