[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate

C17H17ClN2O3 — CID 2371306

IUPAC[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1cccnc1Cl)c1ccccc1
InChIInChI=1S/C17H17ClN2O3/c1-12(2)20(13-7-4-3-5-8-13)15(21)11-23-17(22)14-9-6-10-19-16(14)18/h3-10,12H,11H2,1-2H3
InChIKeyZQXASPZKQMARIC-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.33
Rot. Bonds5

About [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2371306) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID2371306
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
SMILESCC(C)N(C(=O)COC(=O)c1cccnc1Cl)c1ccccc1
InChIInChI=1S/C17H17ClN2O3/c1-12(2)20(13-7-4-3-5-8-13)15(21)11-23-17(22)14-9-6-10-19-16(14)18/h3-10,12H,11H2,1-2H3
InChIKeyZQXASPZKQMARIC-UHFFFAOYSA-N
XLogP3.33
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.33
H-Bond Donors ≤ 50
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-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate (CID 2371306) is [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate is CC(C)N(C(=O)COC(=O)c1cccnc1Cl)c1ccccc1.
What is the InChIKey of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is ZQXASPZKQMARIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-12(2)20(13-7-4-3-5-8-13)15(21)11-23-17(22)14-9-6-10-19-16(14)18/h3-10,12H,11H2,1-2H3.
What are the key properties of [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 332.79 g/mol, XLogP of 3.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(N-propan-2-ylanilino)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2371306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).