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

C16H14Cl2N2O3 — CID 2705791

IUPAC[2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NCCc1ccccc1
InChIInChI=1S/C16H14Cl2N2O3/c17-12-6-7-13(18)20-15(12)16(22)23-10-14(21)19-9-8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,19,21)
InChIKeyUZXGZQKPBOBQLK-UHFFFAOYSA-N
MW353.21 g/mol
LogP2.90
Rot. Bonds6

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

[2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2705791) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2705791
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NCCc1ccccc1
InChIInChI=1S/C16H14Cl2N2O3/c17-12-6-7-13(18)20-15(12)16(22)23-10-14(21)19-9-8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,19,21)
InChIKeyUZXGZQKPBOBQLK-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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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate (CID 2705791) is [2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)NCCc1ccccc1.
What is the InChIKey of [2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is UZXGZQKPBOBQLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c17-12-6-7-13(18)20-15(12)16(22)23-10-14(21)19-9-8-11-4-2-1-3-5-11/h1-7H,8-10H2,(H,19,21).
What are the key properties of [2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate?
[2-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-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-oxo-2-(2-phenylethylamino)ethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2705791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).