4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenyl N-(propan-2-yl)carbamate

• ChemBase ID: 84505
• Molecular Formular: C17H17Cl2N3O2
• Molecular Mass: 366.24178
• Monoisotopic Mass: 365.06978216
• SMILES: n1c(cc(cc1Cl)C/N=C/c1ccc(cc1)OC(=O)NC(C)C)Cl
• Canonical SMILES: CC(NC(=O)Oc1ccc(cc1)/C=N/Cc1cc(Cl)nc(c1)Cl)C
• InChI: InChI=1S/C17H17Cl2N3O2/c1-11(2)21-17(23)24-14-5-3-12(4-6-14)9-20-10-13-7-15(18)22-16(19)8-13/h3-9,11H,10H2,1-2H3,(H,21,23)
• InChIKey: HNABYAZMMUKCLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenyl N-(propan-2-yl)carbamate
• IUPAC Traditional name: 4-({[(2,6-dichloropyridin-4-yl)methyl]imino}methyl)phenyl N-isopropylcarbamate
• Synonyms: 4-({[(2,6-dichloro-4-pyridyl)methyl]imino}methyl)phenyl N-isopropylcarbamate

Database IDs

• MDL Number: MFCD00179735
• PubChem SID: 162071621
• PubChem CID: 2782150

CALCULATED PROPERTIES

• Acid pKa: 14.602277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.283
• LogD (pH = 7.4): 4.3472214
• Log P: 4.3481045
• Molar Refractivity: 97.6569 cm^3
• Polarizability: 36.56955 Å^3
• Polar Surface Area: 63.58 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true