[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate

C19H20ClN3O3 — CID 2365011

IUPAC[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H20ClN3O3/c20-18-16(5-4-10-21-18)19(25)26-13-17(24)22-14-6-8-15(9-7-14)23-11-2-1-3-12-23/h4-10H,1-3,11-13H2,(H,22,24)
InChIKeyPUMRNIFVGHGZBQ-UHFFFAOYSA-N
MW373.84 g/mol
LogP3.52
Rot. Bonds5

About [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate

[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate (PubChem CID 2365011) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
PubChem CID2365011
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)Nc1ccc(N2CCCCC2)cc1
InChIInChI=1S/C19H20ClN3O3/c20-18-16(5-4-10-21-18)19(25)26-13-17(24)22-14-6-8-15(9-7-14)23-11-2-1-3-12-23/h4-10H,1-3,11-13H2,(H,22,24)
InChIKeyPUMRNIFVGHGZBQ-UHFFFAOYSA-N
XLogP3.52
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate (CID 2365011) is [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)Nc1ccc(N2CCCCC2)cc1.
What is the InChIKey of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
The InChIKey is PUMRNIFVGHGZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3/c20-18-16(5-4-10-21-18)19(25)26-13-17(24)22-14-6-8-15(9-7-14)23-11-2-1-3-12-23/h4-10H,1-3,11-13H2,(H,22,24).
What are the key properties of [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate?
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate has a molecular weight of 373.84 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2365011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).