[2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate

C16H14Cl2N2O3 — CID 4658528

IUPAC[2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H14Cl2N2O3/c1-10(11-5-3-2-4-6-11)19-14(21)9-23-16(22)15-12(17)7-8-13(18)20-15/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyLEVOCMUGOQBLIE-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.42
Rot. Bonds5

About [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate

[2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 4658528) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID4658528
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCC(NC(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1
InChIInChI=1S/C16H14Cl2N2O3/c1-10(11-5-3-2-4-6-11)19-14(21)9-23-16(22)15-12(17)7-8-13(18)20-15/h2-8,10H,9H2,1H3,(H,19,21)
InChIKeyLEVOCMUGOQBLIE-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

[(4-Phenylbutan-2-yl)carbamoyl]methyl 2-chloropyridine-3-carboxylate
CID 4142818
({[4-(Methoxycarbonyl)phenyl]methyl}carbamoyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 2342756
[Benzyl(methyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2342757
Pyridine-2-carboxylic acid benzylcarbamoyl-methyl ester
CID 2351947
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-(2-Chlorophenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351819
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
{[(3-Methoxyphenyl)methyl]carbamoyl}methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 16302071
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24856171
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate (CID 4658528) is [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate is CC(NC(=O)COC(=O)c1nc(Cl)ccc1Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is LEVOCMUGOQBLIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-10(11-5-3-2-4-6-11)19-14(21)9-23-16(22)15-12(17)7-8-13(18)20-15/h2-8,10H,9H2,1H3,(H,19,21).
What are the key properties of [2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
[2-oxo-2-(1-phenylethylamino)ethyl] 3,6-dichloropyridine-2-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] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 4658528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).