[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate

C18H19N3O4 — CID 2462861

IUPAC[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H19N3O4/c22-17(14-25-18(23)15-5-4-8-21(24)13-15)20-11-9-19(10-12-20)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2
InChIKeyBQXUTGHVPXDGKN-UHFFFAOYSA-N
MW341.37 g/mol
LogP0.83
Rot. Bonds4

About [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate

[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate (PubChem CID 2462861) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate
PubChem CID2462861
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate
SMILESO=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc[n+]([O-])c1
InChIInChI=1S/C18H19N3O4/c22-17(14-25-18(23)15-5-4-8-21(24)13-15)20-11-9-19(10-12-20)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2
InChIKeyBQXUTGHVPXDGKN-UHFFFAOYSA-N
XLogP0.83
TPSA76.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 50.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The IUPAC name of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate (CID 2462861) is [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate.
What is the SMILES notation for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The canonical SMILES for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate is O=C(OCC(=O)N1CCN(c2ccccc2)CC1)c1ccc[n+]([O-])c1.
What is the InChIKey of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate?
The InChIKey is BQXUTGHVPXDGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c22-17(14-25-18(23)15-5-4-8-21(24)13-15)20-11-9-19(10-12-20)16-6-2-1-3-7-16/h1-8,13H,9-12,14H2.
What are the key properties of [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate?
[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 0.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(4-phenylpiperazin-1-yl)ethyl] 1-oxidopyridin-1-ium-3-carboxylate is sourced from PubChem (CID 2462861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).