[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C19H16Cl3N3O4 — CID 16509003

IUPAC[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C19H16Cl3N3O4/c1-2-28-13-6-4-12(5-7-13)25(9-3-8-23)15(26)11-29-19(27)18-17(22)16(21)14(20)10-24-18/h4-7,10H,2-3,9,11H2,1H3
InChIKeyPISBBPLJUCLDGB-UHFFFAOYSA-N
MW456.71 g/mol
LogP4.54
Rot. Bonds8

About [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 16509003) has the molecular formula C19H16Cl3N3O4 and a molecular weight of 456.71 g/mol. Its IUPAC name is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID16509003
Molecular FormulaC19H16Cl3N3O4
Molecular Weight456.71 g/mol
Exact Mass455.02
IUPAC Name[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C19H16Cl3N3O4/c1-2-28-13-6-4-12(5-7-13)25(9-3-8-23)15(26)11-29-19(27)18-17(22)16(21)14(20)10-24-18/h4-7,10H,2-3,9,11H2,1H3
InChIKeyPISBBPLJUCLDGB-UHFFFAOYSA-N
XLogP4.54
TPSA92.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.71
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 16524916
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-oxo-3-propan-2-ylphthalazine-1-carboxylate
CID 55325550
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 4-(methoxymethyl)benzoate
CID 30801137
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-iodobenzoate
CID 16522262
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 3495124
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-methoxy-4-methylsulfanylbenzoate
CID 16525071
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
CID 46665883
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-propan-2-ylquinoline-4-carboxylate
CID 27803008
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 5-[(4-fluorophenoxy)methyl]furan-2-carboxylate
CID 16535913
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-[(4-chlorophenyl)sulfonyl-methylamino]acetate
CID 42967329
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3-(diethylsulfamoyl)benzoate
CID 55313369
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 2-(prop-2-enylamino)-1,3-thiazole-4-carboxylate
CID 16519359

Frequently Asked Questions

What is the IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 16509003) is [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CCOc1ccc(N(CCC#N)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is PISBBPLJUCLDGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16Cl3N3O4/c1-2-28-13-6-4-12(5-7-13)25(9-3-8-23)15(26)11-29-19(27)18-17(22)16(21)14(20)10-24-18/h4-7,10H,2-3,9,11H2,1H3.
What are the key properties of [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 456.71 g/mol, XLogP of 4.54, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[N-(2-cyanoethyl)-4-ethoxyanilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 16509003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).