[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

C16H14Cl2N2O3 — CID 55459434

IUPAC[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccnc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2O3/c1-10(11-2-4-13(17)5-3-11)20-15(21)9-23-16(22)12-6-7-19-14(18)8-12/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyLJDGICNUTBLLMD-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.42
Rot. Bonds5

About [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate

[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (PubChem CID 55459434) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
PubChem CID55459434
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESCC(NC(=O)COC(=O)c1ccnc(Cl)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H14Cl2N2O3/c1-10(11-2-4-13(17)5-3-11)20-15(21)9-23-16(22)12-6-7-19-14(18)8-12/h2-8,10H,9H2,1H3,(H,20,21)
InChIKeyLJDGICNUTBLLMD-UHFFFAOYSA-N
XLogP3.42
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.42
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

[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 4-methylbenzoate
CID 7980169
[2-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-2-oxoethyl] 4-chlorobenzoate
CID 2629341
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 9-oxofluorene-2-carboxylate
CID 55505330
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 1,3-benzodioxole-5-carboxylate
CID 7706247
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 55314980
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2,4-dichlorobenzoate
CID 7873156
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7476753
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 4-(carbamoylamino)benzoate
CID 55321132
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772041
[2-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-hydroxy-5-methylbenzoate
CID 7772045
[2-[[(1S)-1-(3-chlorophenyl)ethyl]amino]-2-oxoethyl] pyridine-4-carboxylate
CID 7478194
[2-[[(1R)-1-(4-ethylphenyl)ethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021492

Frequently Asked Questions

What is the IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate (CID 55459434) is [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is CC(NC(=O)COC(=O)c1ccnc(Cl)c1)c1ccc(Cl)cc1.
What is the InChIKey of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The InChIKey is LJDGICNUTBLLMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-10(11-2-4-13(17)5-3-11)20-15(21)9-23-16(22)12-6-7-19-14(18)8-12/h2-8,10H,9H2,1H3,(H,20,21).
What are the key properties of [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate?
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 55459434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).