[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

C18H17Cl3N2O3 — CID 8510859

IUPAC[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c(Cl)n1
InChIInChI=1S/C18H17Cl3N2O3/c1-10-7-11(2)23-17(21)16(10)18(25)26-9-15(24)22-6-5-12-3-4-13(19)8-14(12)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24)
InChIKeySVFIBIDGFLWKEM-UHFFFAOYSA-N
MW415.70 g/mol
LogP4.17
Rot. Bonds6

About [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate

[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (PubChem CID 8510859) has the molecular formula C18H17Cl3N2O3 and a molecular weight of 415.70 g/mol. Its IUPAC name is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.

Molecular Properties

Compound Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
PubChem CID8510859
Molecular FormulaC18H17Cl3N2O3
Molecular Weight415.70 g/mol
Exact Mass414.03
IUPAC Name[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
SMILESCc1cc(C)c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c(Cl)n1
InChIInChI=1S/C18H17Cl3N2O3/c1-10-7-11(2)23-17(21)16(10)18(25)26-9-15(24)22-6-5-12-3-4-13(19)8-14(12)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24)
InChIKeySVFIBIDGFLWKEM-UHFFFAOYSA-N
XLogP4.17
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.70
LogP ≤ 54.17
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-(2,5-dichloroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510554
[2-(2-cyanoethylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511483
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,6-difluorobenzoate
CID 2515179
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
CID 2502686
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510885
[2-oxo-2-(propylcarbamoylamino)ethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511158
[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511402
[2-[[(1S)-1-(4-chlorophenyl)ethyl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8511590
[2-(tert-butylamino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510805
[2-(5-chloro-2-nitroanilino)-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510846
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2,5-dimethyl-1-phenylpyrrole-3-carboxylate
CID 2436140
[2-[[(2R)-butan-2-yl]amino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate
CID 8510797

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The IUPAC name of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate (CID 8510859) is [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate.
What is the SMILES notation for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The canonical SMILES for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is Cc1cc(C)c(C(=O)OCC(=O)NCCc2ccc(Cl)cc2Cl)c(Cl)n1.
What is the InChIKey of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
The InChIKey is SVFIBIDGFLWKEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl3N2O3/c1-10-7-11(2)23-17(21)16(10)18(25)26-9-15(24)22-6-5-12-3-4-13(19)8-14(12)20/h3-4,7-8H,5-6,9H2,1-2H3,(H,22,24).
What are the key properties of [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate?
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate has a molecular weight of 415.70 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] 2-chloro-4,6-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 8510859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).