[4-(morpholin-4-ylmethyl)phenyl]methanimidamido benzoate

• ChemBase ID: 59250
• Molecular Formular: C19H21N3O3
• Molecular Mass: 339.38834
• Monoisotopic Mass: 339.15829155
• SMILES: C(=N)(NOC(=O)c1ccccc1)c1ccc(CN2CCOCC2)cc1
• Canonical SMILES: N=C(c1ccc(cc1)CN1CCOCC1)NOC(=O)c1ccccc1
• InChI: InChI=1S/C19H21N3O3/c20-18(21-25-19(23)17-4-2-1-3-5-17)16-8-6-15(7-9-16)14-22-10-12-24-13-11-22/h1-9H,10-14H2,(H2,20,21)
• InChIKey: GWYURXGMEYCYPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(morpholin-4-ylmethyl)phenyl]methanimidamido benzoate
• IUPAC Traditional name: [4-(morpholin-4-ylmethyl)phenyl]methanimidamido benzoate
• Synonyms: N-(Benzoyloxy)-4-(morpholin-4-ylmethyl)-benzenecarboximidamide

Database IDs

• MDL Number: MFCD18064595
• PubChem SID: 162064013
• PubChem CID: 51342198

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7957858
• LogD (pH = 7.4): 2.7371857
• Log P: 2.8753295
• Molar Refractivity: 117.4271 cm^3
• Polarizability: 36.882195 Å^3
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false