2-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-(morpholin-4-yl)phenyl]acetamide

• ChemBase ID: 241332
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: C(=O)(C/C(=N/O)/N)Nc1ccc(N2CCOCC2)cc1
• Canonical SMILES: O/N=C(/CC(=O)Nc1ccc(cc1)N1CCOCC1)\N
• InChI: InChI=1S/C13H18N4O3/c14-12(16-19)9-13(18)15-10-1-3-11(4-2-10)17-5-7-20-8-6-17/h1-4,19H,5-9H2,(H2,14,16)(H,15,18)
• InChIKey: JLNVHORFJHDILT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-(morpholin-4-yl)phenyl]acetamide
• IUPAC Traditional name: 2-[(Z)-N'-hydroxycarbamimidoyl]-N-[4-(morpholin-4-yl)phenyl]acetamide
• Synonyms: (3Z)-3-amino-3-(hydroxyimino)-N-(4-morpholin-4-ylphenyl)propanamide

Database IDs

• MDL Number: MFCD06364960
• PubChem SID: 164297242
• PubChem CID: 9661105

CALCULATED PROPERTIES

• Acid pKa: 10.149976
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.23104799
• LogD (pH = 7.4): 0.25130624
• Log P: 0.25243187
• Molar Refractivity: 76.5342 cm^3
• Polarizability: 28.122522 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.242

Product Information

• Purity: 95%