1-(2-{4-[(2-chloroethyl)(ethyl)amino]phenyl}hydrazin-1-ylidene)-1,2-dihydronaphthalen-2-one

• ChemBase ID: 83608
• Molecular Formular: C20H20ClN3O
• Molecular Mass: 353.8453
• Monoisotopic Mass: 353.12948996
• SMILES: N(=C\1/c2c(cccc2)C=CC1=O)/Nc1ccc(cc1)N(CCCl)CC
• Canonical SMILES: ClCCN(c1ccc(cc1)N/N=C\1/C(=O)C=Cc2c1cccc2)CC
• InChI: InChI=1S/C20H20ClN3O/c1-2-24(14-13-21)17-10-8-16(9-11-17)22-23-20-18-6-4-3-5-15(18)7-12-19(20)25/h3-12,22H,2,13-14H2,1H3
• InChIKey: GWANZBFSRPKQQL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{4-[(2-chloroethyl)(ethyl)amino]phenyl}hydrazin-1-ylidene)-1,2-dihydronaphthalen-2-one
• IUPAC Traditional name: 1-(2-{4-[(2-chloroethyl)(ethyl)amino]phenyl}hydrazin-1-ylidene)naphthalen-2-one
• Synonyms: 1-(2-{4-[(2-chloroethyl)(ethyl)amino]phenyl}hydrazono)-1,2-dihydronaphthalen-2-one

Database IDs

• MDL Number: MFCD00101245
• PubChem SID: 162070725
• PubChem CID: 5709261

CALCULATED PROPERTIES

• Acid pKa: 15.656938
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.415274
• LogD (pH = 7.4): 5.450026
• Log P: 5.4505053
• Molar Refractivity: 106.4232 cm^3
• Polarizability: 38.62295 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false