N-{3-[(Z)-N'-hydroxycarbamimidoyl]phenyl}-2-(morpholin-4-yl)acetamide

• ChemBase ID: 250091
• Molecular Formular: C13H18N4O3
• Molecular Mass: 278.30702
• Monoisotopic Mass: 278.13789046
• SMILES: C(=N\O)(/c1cc(NC(=O)CN2CCOCC2)ccc1)\N
• Canonical SMILES: O/N=C(/c1cccc(c1)NC(=O)CN1CCOCC1)\N
• InChI: InChI=1S/C13H18N4O3/c14-13(16-19)10-2-1-3-11(8-10)15-12(18)9-17-4-6-20-7-5-17/h1-3,8,19H,4-7,9H2,(H2,14,16)(H,15,18)
• InChIKey: IAAQXEXNTWTPMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07339125
• PubChem SID: 164306001
• PubChem CID: 9693191

CALCULATED PROPERTIES

• Acid pKa: 9.337974
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.40101787
• LogD (pH = 7.4): -0.20716469
• Log P: -0.19875903
• Molar Refractivity: 76.4467 cm^3
• Polarizability: 28.480875 Å^3
• Polar Surface Area: 100.18 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 99 - 101°C
• Hydrophobicity(logP): 0.174

Product Information

• Purity: 95%