[2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate

C16H14Cl2N2O3 — CID 4117749

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H14Cl2N2O3/c1-10(11-5-3-2-4-6-11)19-15(21)9-23-16(22)12-7-13(17)20-14(18)8-12/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyMTHQJXFDPBQPDI-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.42
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate (PubChem CID 4117749) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate
PubChem CID4117749
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate
SMILESCC(NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1)c1ccccc1
InChIInChI=1S/C16H14Cl2N2O3/c1-10(11-5-3-2-4-6-11)19-15(21)9-23-16(22)12-7-13(17)20-14(18)8-12/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyMTHQJXFDPBQPDI-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

[Benzyl(ethyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2393506
[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate
CID 2118169
({[4-(Methoxycarbonyl)phenyl]methyl}carbamoyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 2342756
[Benzyl(methyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2342757
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416447
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2574917
[1-(3-Chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2998662
[(2,3-Dimethylcyclohexyl)carbamoyl]methyl 6-chloropyridine-3-carboxylate
CID 3973740
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2094573
{[2-(4-Fluorophenyl)ethyl]carbamoyl}methyl 2,6-dichloropyridine-4-carboxylate
CID 2357999

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate (CID 4117749) is [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate is CC(NC(=O)COC(=O)c1cc(Cl)nc(Cl)c1)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate?
The InChIKey is MTHQJXFDPBQPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-10(11-5-3-2-4-6-11)19-15(21)9-23-16(22)12-7-13(17)20-14(18)8-12/h2-8,10H,9H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-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-oxo-2-(1-phenylethylamino)ethyl] 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 4117749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).