4-(carbamimidoylmethoxy)-N-cyclopentylbenzamide hydrochloride

• ChemBase ID: 240589
• Molecular Formular: C14H20ClN3O2
• Molecular Mass: 297.7805
• Monoisotopic Mass: 297.12440458
• SMILES: C(=O)(NC1CCCC1)c1ccc(OCC(=N)N)cc1.Cl
• Canonical SMILES: O=C(c1ccc(cc1)OCC(=N)N)NC1CCCC1.Cl
• InChI: InChI=1S/C14H19N3O2.ClH/c15-13(16)9-19-12-7-5-10(6-8-12)14(18)17-11-3-1-2-4-11;/h5-8,11H,1-4,9H2,(H3,15,16)(H,17,18);1H
• InChIKey: GXZYISLJEQLLAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(carbamimidoylmethoxy)-N-cyclopentylbenzamide hydrochloride
• IUPAC Traditional name: 4-(carbamimidoylmethoxy)-N-cyclopentylbenzamide hydrochloride
• Synonyms: 4-(carbamimidoylmethoxy)-N-cyclopentylbenzamide hydrochloride

Database IDs

• MDL Number: MFCD22392176
• PubChem SID: 164296499
• PubChem CID: 71756589

CALCULATED PROPERTIES

• Acid pKa: 15.148793
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.422435
• LogD (pH = 7.4): -1.0519375
• Log P: 0.98546165
• Molar Refractivity: 83.4104 cm^3
• Polarizability: 27.867815 Å^3
• Polar Surface Area: 88.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.955

Product Information

• Purity: 95%