ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate

C21H19ClN2O2 — CID 68966447

IUPACethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H19ClN2O2/c1-2-26-21(25)17-13-18(22)20(23-14-17)24-19-11-7-6-10-16(19)12-15-8-4-3-5-9-15/h3-11,13-14H,2,12H2,1H3,(H,23,24)
InChIKeySQVAPMRPMJMLHW-UHFFFAOYSA-N
MW366.85 g/mol
LogP5.25
Rot. Bonds6

About ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate

ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate (PubChem CID 68966447) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate
PubChem CID68966447
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Nameethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate
SMILESCCOC(=O)c1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1
InChIInChI=1S/C21H19ClN2O2/c1-2-26-21(25)17-13-18(22)20(23-14-17)24-19-11-7-6-10-16(19)12-15-8-4-3-5-9-15/h3-11,13-14H,2,12H2,1H3,(H,23,24)
InChIKeySQVAPMRPMJMLHW-UHFFFAOYSA-N
XLogP5.25
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.85
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[6-(2-benzylanilino)-5-chloro-3-pyridinyl]-N-hydroxyprop-2-enamide;hydrochloride
CID 173125091
ethyl 3-benzyl-4-methylbenzoate
CID 86240773
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2425256
ethyl 4-benzyl-2,3-dichlorobenzoate
CID 70381316
5-chloro-6-hydrazinyl-N-methyl-N-[(2-methylphenyl)methyl]pyridine-3-carboxamide
CID 62249151
ethyl (2Z)-2-amino-2-[(2-benzylphenyl)hydrazinylidene]acetate
CID 12857760
ethyl 3-benzyl-2,4-dichloroquinoline-6-carboxylate
CID 90101722
ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylmethoxypyridine-3-carboxylate
CID 71144248
5-chloro-6-(2-chloro-4-methylanilino)pyridine-3-carboxylic acid
CID 28967987
ethyl 3,5-dichloro-4-[(2-chlorophenyl)methoxy]benzoate
CID 91682734
ethyl 2-benzyl-3-[(2-chlorophenyl)methyl]benzimidazole-5-carboxylate
CID 18680791
ethyl 6-[(4-tert-butylcyclohexyl)amino]-5-chloropyridine-3-carboxylate
CID 68966974

Frequently Asked Questions

What is the IUPAC name of ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate?
The IUPAC name of ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate (CID 68966447) is ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate?
The canonical SMILES for ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate is CCOC(=O)c1cnc(Nc2ccccc2Cc2ccccc2)c(Cl)c1.
What is the InChIKey of ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate?
The InChIKey is SQVAPMRPMJMLHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-2-26-21(25)17-13-18(22)20(23-14-17)24-19-11-7-6-10-16(19)12-15-8-4-3-5-9-15/h3-11,13-14H,2,12H2,1H3,(H,23,24).
What are the key properties of ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate?
ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(2-benzylanilino)-5-chloropyridine-3-carboxylate is sourced from PubChem (CID 68966447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).