1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

• ChemBase ID: 4775
• Molecular Formular: C15H15N3O
• Molecular Mass: 253.2991
• Monoisotopic Mass: 253.12151212
• SMILES: C(=N)(Nc1ccc(CC(=O)c2ccccc2)cc1)N
• Canonical SMILES: NC(=N)Nc1ccc(cc1)CC(=O)c1ccccc1
• InChI: InChI=1S/C15H15N3O/c16-15(17)18-13-8-6-11(7-9-13)10-14(19)12-4-2-1-3-5-12/h1-9H,10H2,(H4,16,17,18)
• InChIKey: MERNPSIIBFTCAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
• IUPAC Traditional name: 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine
• Synonyms: 1-[4-(2-oxo-2-phenylethyl)phenyl]guanidine

Database IDs

• PubChem SID: 160968207; 99443593
• PubChem CID: 16758228

CALCULATED PROPERTIES

JChem

• H Donor: 3
• LogD (pH = 5.5): -0.07430368
• LogD (pH = 7.4): 0.05510262
• Log P: 2.3392262
• Molar Refractivity: 87.3165 cm^3
• Polarizability: 28.497906 Å^3
• Polar Surface Area: 78.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 16.494936
• H Acceptors: 4

ALOGPS 2.1

• Log P: 2.01
• LOG S: -3.43
• Solubility (Water): 9.50e-02 g/l

DETAILS

DrugBank - DB07122

Drug information: experimental