[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate

C18H19ClN2O3 — CID 4142818

IUPAC[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-13(9-10-14-6-3-2-4-7-14)21-16(22)12-24-18(23)15-8-5-11-20-17(15)19/h2-8,11,13H,9-10,12H2,1H3,(H,21,22)
InChIKeyJIMNFJCUIXUVGJ-UHFFFAOYSA-N
MW346.81 g/mol
LogP3.03
Rot. Bonds7

About [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 4142818) has the molecular formula C18H19ClN2O3 and a molecular weight of 346.81 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID4142818
Molecular FormulaC18H19ClN2O3
Molecular Weight346.81 g/mol
Exact Mass346.11
IUPAC Name[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate
SMILESCC(CCc1ccccc1)NC(=O)COC(=O)c1cccnc1Cl
InChIInChI=1S/C18H19ClN2O3/c1-13(9-10-14-6-3-2-4-7-14)21-16(22)12-24-18(23)15-8-5-11-20-17(15)19/h2-8,11,13H,9-10,12H2,1H3,(H,21,22)
InChIKeyJIMNFJCUIXUVGJ-UHFFFAOYSA-N
XLogP3.03
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.81
LogP ≤ 53.03
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-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate (CID 4142818) is [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate is CC(CCc1ccccc1)NC(=O)COC(=O)c1cccnc1Cl.
What is the InChIKey of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is JIMNFJCUIXUVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN2O3/c1-13(9-10-14-6-3-2-4-7-14)21-16(22)12-24-18(23)15-8-5-11-20-17(15)19/h2-8,11,13H,9-10,12H2,1H3,(H,21,22).
What are the key properties of [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 346.81 g/mol, XLogP of 3.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylbutan-2-ylamino)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 4142818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).