ethyl 2-[1-(2,6-dichlorophenyl)-N'-{[(2,6-dichloropyridin-4-yl)carbamoyl]oxy}methanimidamido]acetate

• ChemBase ID: 84401
• Molecular Formular: C17H14Cl4N4O4
• Molecular Mass: 480.12946
• Monoisotopic Mass: 477.97691567
• SMILES: n1c(cc(cc1Cl)NC(=O)O/N=C(\c1c(cccc1Cl)Cl)/NCC(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)CN/C(=N/OC(=O)Nc1cc(Cl)nc(c1)Cl)/c1c(Cl)cccc1Cl
• InChI: InChI=1S/C17H14Cl4N4O4/c1-2-28-14(26)8-22-16(15-10(18)4-3-5-11(15)19)25-29-17(27)23-9-6-12(20)24-13(21)7-9/h3-7H,2,8H2,1H3,(H,22,25)(H,23,24,27)
• InChIKey: ATMRXNGBUDJOIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[1-(2,6-dichlorophenyl)-N'-{[(2,6-dichloropyridin-4-yl)carbamoyl]oxy}methanimidamido]acetate
• IUPAC Traditional name: ethyl 2-[1-(2,6-dichlorophenyl)-N'-{[(2,6-dichloropyridin-4-yl)carbamoyl]oxy}methanimidamido]acetate
• Synonyms: ethyl 2-({(2,6-dichlorophenyl)[({[(2,6-dichloro-4-pyridyl)amino]carbonyl}oxy)imino]methyl}amino)acetate

Database IDs

• MDL Number: MFCD00125167
• PubChem SID: 162071517
• PubChem CID: 3821781

CALCULATED PROPERTIES

• Acid pKa: 11.961212
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.8382797
• LogD (pH = 7.4): 4.8382683
• Log P: 4.8382797
• Molar Refractivity: 112.9253 cm^3
• Polarizability: 42.528854 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true