[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate

C16H15ClN2O3 — CID 23971506

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-4-11(2)13(7-10)19-15(20)9-22-16(21)12-5-6-18-14(17)8-12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyBOCUCPXHYJSDFK-UHFFFAOYSA-N
MW318.76 g/mol
LogP3.15
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate (PubChem CID 23971506) has the molecular formula C16H15ClN2O3 and a molecular weight of 318.76 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
PubChem CID23971506
Molecular FormulaC16H15ClN2O3
Molecular Weight318.76 g/mol
Exact Mass318.08
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2ccnc(Cl)c2)c1
InChIInChI=1S/C16H15ClN2O3/c1-10-3-4-11(2)13(7-10)19-15(20)9-22-16(21)12-5-6-18-14(17)8-12/h3-8H,9H2,1-2H3,(H,19,20)
InChIKeyBOCUCPXHYJSDFK-UHFFFAOYSA-N
XLogP3.15
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.76
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[2-(2,3-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23831358
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021790
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830
[2-(2-chloro-5-fluoroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 71823348
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate
CID 46792519
[2-(2,5-dimethylanilino)-2-oxoethyl] 1,3-benzothiazole-6-carboxylate
CID 2597123
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678370
[2-(2,5-dimethylanilino)-2-oxoethyl] 5-chloro-2-hydroxybenzoate
CID 7366056
[2-(2,5-dimethylanilino)-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 4828825
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 24524517
[2-oxo-2-(4-sulfamoylanilino)ethyl] 2-chloropyridine-4-carboxylate
CID 24524541

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate (CID 23971506) is [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)c2ccnc(Cl)c2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate?
The InChIKey is BOCUCPXHYJSDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O3/c1-10-3-4-11(2)13(7-10)19-15(20)9-22-16(21)12-5-6-18-14(17)8-12/h3-8H,9H2,1-2H3,(H,19,20).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate has a molecular weight of 318.76 g/mol, XLogP of 3.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate is sourced from PubChem (CID 23971506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).