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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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).