[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

C16H14Cl2N2O3 — CID 8021790

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2N2O3/c1-9-3-4-10(2)13(5-9)20-14(21)8-23-16(22)11-6-12(17)15(18)19-7-11/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyJPZVZWXMLLRNOL-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.80
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (PubChem CID 8021790) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
PubChem CID8021790
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
SMILESCc1ccc(C)c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1
InChIInChI=1S/C16H14Cl2N2O3/c1-9-3-4-10(2)13(5-9)20-14(21)8-23-16(22)11-6-12(17)15(18)19-7-11/h3-7H,8H2,1-2H3,(H,20,21)
InChIKeyJPZVZWXMLLRNOL-UHFFFAOYSA-N
XLogP3.80
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-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

[2-(2,5-dimethylanilino)-2-oxoethyl] 2-chloropyridine-4-carboxylate
CID 23971506
[2-(2-ethoxycarbonylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2425256
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 4-methylbenzoate
CID 956324
[2-(2,4-dibromoanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2355123
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021597
[2-(2,5-dimethylanilino)-2-oxoethyl] 4-(2-amino-2-oxoethoxy)benzoate
CID 8678370
[2-[[(1R)-1-(4-methylphenyl)propyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021536
[2-(4-fluoroanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2434348
[2-(2-butan-2-ylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 3908806
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-(ethoxycarbonylamino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021617
[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate
CID 46792519

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate (CID 8021790) is [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate is Cc1ccc(C)c(NC(=O)COC(=O)c2cnc(Cl)c(Cl)c2)c1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
The InChIKey is JPZVZWXMLLRNOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-9-3-4-10(2)13(5-9)20-14(21)8-23-16(22)11-6-12(17)15(18)19-7-11/h3-7H,8H2,1-2H3,(H,20,21).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.80, 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] 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 8021790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).