[2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate

C17H18N2O3 — CID 2343045

IUPAC[2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccncc2)c(C)c1
InChIInChI=1S/C17H18N2O3/c1-11-8-12(2)16(13(3)9-11)19-15(20)10-22-17(21)14-4-6-18-7-5-14/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyWGLPOXICSZKCBN-UHFFFAOYSA-N
MW298.34 g/mol
LogP2.80
Rot. Bonds4

About [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate (PubChem CID 2343045) has the molecular formula C17H18N2O3 and a molecular weight of 298.34 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate
PubChem CID2343045
Molecular FormulaC17H18N2O3
Molecular Weight298.34 g/mol
Exact Mass298.13
IUPAC Name[2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate
SMILESCc1cc(C)c(NC(=O)COC(=O)c2ccncc2)c(C)c1
InChIInChI=1S/C17H18N2O3/c1-11-8-12(2)16(13(3)9-11)19-15(20)10-22-17(21)14-4-6-18-7-5-14/h4-9H,10H2,1-3H3,(H,19,20)
InChIKeyWGLPOXICSZKCBN-UHFFFAOYSA-N
XLogP2.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-Methylanilino)-2-oxoethyl] pyridine-3-carboxylate
CID 847689
[2-(3-Acetylanilino)-2-oxoethyl] pyridine-2-carboxylate
CID 1088687
2-(pyridine-4-carbonylamino)ethyl N-(4-methylphenyl)carbamate
CID 2078777
[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
[2-(2,3-Dihydroindol-1-yl)-2-oxoethyl] pyridine-4-carboxylate
CID 2452809
[2-(4-Nitroanilino)-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 3951109
[1-(Cyclopentylamino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 3957199
[1-(3-Nitroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 4690066
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] pyridine-4-carboxylate
CID 4782638

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate?
The IUPAC name of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate (CID 2343045) is [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate?
The canonical SMILES for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate is Cc1cc(C)c(NC(=O)COC(=O)c2ccncc2)c(C)c1.
What is the InChIKey of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate?
The InChIKey is WGLPOXICSZKCBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O3/c1-11-8-12(2)16(13(3)9-11)19-15(20)10-22-17(21)14-4-6-18-7-5-14/h4-9H,10H2,1-3H3,(H,19,20).
What are the key properties of [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate?
[2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate has a molecular weight of 298.34 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trimethylanilino)ethyl] pyridine-4-carboxylate is sourced from PubChem (CID 2343045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).