[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C16H14Cl2N2O3 — CID 2485103

IUPAC[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H14Cl2N2O3/c1-10-2-4-11(5-3-10)8-19-14(21)9-23-16(22)15-12(17)6-7-13(18)20-15/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyNYMVEHQMAIRXNG-UHFFFAOYSA-N
MW353.21 g/mol
LogP3.17
Rot. Bonds5

About [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2485103) has the molecular formula C16H14Cl2N2O3 and a molecular weight of 353.21 g/mol. Its IUPAC name is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2485103
Molecular FormulaC16H14Cl2N2O3
Molecular Weight353.21 g/mol
Exact Mass352.04
IUPAC Name[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1ccc(CNC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1
InChIInChI=1S/C16H14Cl2N2O3/c1-10-2-4-11(5-3-10)8-19-14(21)9-23-16(22)15-12(17)6-7-13(18)20-15/h2-7H,8-9H2,1H3,(H,19,21)
InChIKeyNYMVEHQMAIRXNG-UHFFFAOYSA-N
XLogP3.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.21
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-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-(benzylcarbamoylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485082
[2-(4-methylphenyl)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2339712
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 2,4,6-trimethylbenzoate
CID 7472867
[2-(2,6-dibromo-4-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 41156995
[2-[[(2R)-3-methylbutan-2-yl]amino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2665914
1-O-methyl 4-O-[2-[(4-methylphenyl)methylamino]-2-oxoethyl] benzene-1,4-dicarboxylate
CID 7296519
[2-(4-chloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2485209
[2-(3,4-dichloroanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 3644407
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 7351802
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 17443218
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-aminobenzoate
CID 23999522
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 4-ethoxybenzoate
CID 2521886

Frequently Asked Questions

What is the IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2485103) is [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1ccc(CNC(=O)COC(=O)c2nc(Cl)ccc2Cl)cc1.
What is the InChIKey of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is NYMVEHQMAIRXNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2O3/c1-10-2-4-11(5-3-10)8-19-14(21)9-23-16(22)15-12(17)6-7-13(18)20-15/h2-7H,8-9H2,1H3,(H,19,21).
What are the key properties of [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 353.21 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-methylphenyl)methylamino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2485103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).