[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

C18H20N2O4 — CID 2416957

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H20N2O4/c1-14(2)20(12-15-6-4-3-5-7-15)17(21)13-24-18(22)16-8-10-19(23)11-9-16/h3-11,14H,12-13H2,1-2H3
InChIKeyFZPUZHYSYHBDIH-UHFFFAOYSA-N
MW328.37 g/mol
LogP1.91
Rot. Bonds6

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 2416957) has the molecular formula C18H20N2O4 and a molecular weight of 328.37 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID2416957
Molecular FormulaC18H20N2O4
Molecular Weight328.37 g/mol
Exact Mass328.14
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc[n+]([O-])cc1
InChIInChI=1S/C18H20N2O4/c1-14(2)20(12-15-6-4-3-5-7-15)17(21)13-24-18(22)16-8-10-19(23)11-9-16/h3-11,14H,12-13H2,1-2H3
InChIKeyFZPUZHYSYHBDIH-UHFFFAOYSA-N
XLogP1.91
TPSA73.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 2416957) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1cc[n+]([O-])cc1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is FZPUZHYSYHBDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O4/c1-14(2)20(12-15-6-4-3-5-7-15)17(21)13-24-18(22)16-8-10-19(23)11-9-16/h3-11,14H,12-13H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 328.37 g/mol, XLogP of 1.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 2416957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).