[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate

C22H20N2O4 — CID 25162395

IUPAC[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1
InChIInChI=1S/C22H20N2O4/c1-15-12-16(2)14-19(13-15)23-21(25)20(17-6-4-3-5-7-17)28-22(26)18-8-10-24(27)11-9-18/h3-14,20H,1-2H3,(H,23,25)
InChIKeyDUUPOKDWMKSCLL-UHFFFAOYSA-N
MW376.41 g/mol
LogP3.47
Rot. Bonds5

About [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate

[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate (PubChem CID 25162395) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
PubChem CID25162395
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate
SMILESCc1cc(C)cc(NC(=O)C(OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1
InChIInChI=1S/C22H20N2O4/c1-15-12-16(2)14-19(13-15)23-21(25)20(17-6-4-3-5-7-17)28-22(26)18-8-10-24(27)11-9-18/h3-14,20H,1-2H3,(H,23,25)
InChIKeyDUUPOKDWMKSCLL-UHFFFAOYSA-N
XLogP3.47
TPSA82.34 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 53.47
H-Bond Donors ≤ 51
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-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 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

Related Compounds

Benzoic acid, 3-((3-pyridinylcarbonyl)amino)-, methyl ester, N-oxide
CID 47522
Ethyl 2-morpholin-4-yl-5-(3-pyridylcarbonylamino)benzoate
CID 3162289
Ethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115401
[2-(3-Acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088687
[2-(Naphthalen-1-ylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 2389272
[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416957
[2-(2-Acetylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2418106
[2-(2,5-Dimethylanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-3-carboxylate
CID 2429249
Methyl 2-morpholin-4-yl-5-(pyridine-3-carbonylamino)benzoate
CID 3163529
[2-(4-Nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3951109
[1-(3-Nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 4690066
2-Methoxyethyl 3-[2-(aminomethyl)-5-(pyridin-4-ylcarbamoyl)phenyl]benzoate
CID 71115438

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The IUPAC name of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate (CID 25162395) is [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate.
What is the SMILES notation for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The canonical SMILES for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate is Cc1cc(C)cc(NC(=O)C(OC(=O)c2cc[n+]([O-])cc2)c2ccccc2)c1.
What is the InChIKey of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
The InChIKey is DUUPOKDWMKSCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-15-12-16(2)14-19(13-15)23-21(25)20(17-6-4-3-5-7-17)28-22(26)18-8-10-24(27)11-9-18/h3-14,20H,1-2H3,(H,23,25).
What are the key properties of [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate?
[2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate has a molecular weight of 376.41 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] 1-oxidopyridin-1-ium-4-carboxylate is sourced from PubChem (CID 25162395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).