[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

C16H14Cl2N2O3 — CID 2387980

IUPAC[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2O3/c17-13-4-1-11(2-5-13)7-8-19-15(21)10-23-16(22)12-3-6-14(18)20-9-12/h1-6,9H,7-8,10H2,(H,19,21)
InChIKeyFYEYGELPWCKVJG-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.90
Rot. Bonds6

About [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (PubChem CID 2387980) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
PubChem CID2387980
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2O3/c17-13-4-1-11(2-5-13)7-8-19-15(21)10-23-16(22)12-3-6-14(18)20-9-12/h1-6,9H,7-8,10H2,(H,19,21)
InChIKeyFYEYGELPWCKVJG-UHFFFAOYSA-N
XLogP2.90
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

Benzyl 2-chloropyridine-3-carboxylate
CID 2111911
Nicoclonate
CID 71854
Nicotinic acid, (4-chlorophenyl)methyl ester
CID 533049
[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
{[(4-Fluorophenyl)methyl]carbamoyl}methyl 2-chloropyridine-3-carboxylate
CID 2099259
2-(4-Methylpiperidin-1-yl)-2-oxoethyl 6-chloropyridine-3-carboxylate
CID 2355374
2-Chloro-3-pyridinecarboxylic acid [2-(4-fluorophenyl)-2-oxoethyl] ester
CID 2358682
[Phenyl(propan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2371306
Methyl 2-[2-(6-chloropyridine-3-carbonyloxy)acetamido]acetate
CID 2423776
[(4-Cyanophenyl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 2428126
[2-(Tert-butylamino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2432404
[2-[Di(propan-2-yl)amino]-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2436130

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The IUPAC name of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate (CID 2387980) is [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The canonical SMILES for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is O=C(COC(=O)c1ccc(Cl)nc1)NCCc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
The InChIKey is FYEYGELPWCKVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c17-13-4-1-11(2-5-13)7-8-19-15(21)10-23-16(22)12-3-6-14(18)20-9-12/h1-6,9H,7-8,10H2,(H,19,21).
What are the key properties of [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate?
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 6-chloropyridine-3-carboxylate is sourced from PubChem (CID 2387980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).