[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

C17H12Cl5N3O4 — CID 24856171

IUPAC[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H12Cl5N3O4/c1-25(6-10(26)23-9-5-3-2-4-8(9)18)11(27)7-29-17(28)15-13(20)12(19)14(21)16(22)24-15/h2-5H,6-7H2,1H3,(H,23,26)
InChIKeyBIJCVBSYTKBOCK-UHFFFAOYSA-N
MW499.57 g/mol
LogP4.60
Rot. Bonds6

About [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate

[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (PubChem CID 24856171) has the molecular formula C17H12Cl5N3O4 and a molecular weight of 499.57 g/mol. Its IUPAC name is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
PubChem CID24856171
Molecular FormulaC17H12Cl5N3O4
Molecular Weight499.57 g/mol
Exact Mass496.93
IUPAC Name[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
SMILESCN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C17H12Cl5N3O4/c1-25(6-10(26)23-9-5-3-2-4-8(9)18)11(27)7-29-17(28)15-13(20)12(19)14(21)16(22)24-15/h2-5H,6-7H2,1H3,(H,23,26)
InChIKeyBIJCVBSYTKBOCK-UHFFFAOYSA-N
XLogP4.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-Pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester
CID 644682
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
[2-(Benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4855153
[(1-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4658528
2-(2,5-Dichlorophenylamino)-2-oxoethyl picolinate
CID 1088642
[2-(N-methylanilino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 2705773
[(2-Phenylethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 2705791
[(2,5-Dimethylphenyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 4829038
1-[(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrazol-4-yl)carbamoyl]ethyl 3,6-dichloropyridine-2-carboxylate
CID 24819724

Frequently Asked Questions

What is the IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The IUPAC name of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate (CID 24856171) is [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate.
What is the SMILES notation for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The canonical SMILES for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is CN(CC(=O)Nc1ccccc1Cl)C(=O)COC(=O)c1nc(Cl)c(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
The InChIKey is BIJCVBSYTKBOCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl5N3O4/c1-25(6-10(26)23-9-5-3-2-4-8(9)18)11(27)7-29-17(28)15-13(20)12(19)14(21)16(22)24-15/h2-5H,6-7H2,1H3,(H,23,26).
What are the key properties of [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate?
[2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate has a molecular weight of 499.57 g/mol, XLogP of 4.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(2-chloroanilino)-2-oxoethyl]-methylamino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate is sourced from PubChem (CID 24856171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).