[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C18H14Cl3N3O3 — CID 46665883

IUPAC[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl
InChIInChI=1S/C18H14Cl3N3O3/c1-11-9-12(3-4-13(11)19)24(8-2-7-22)16(25)10-27-18(26)17-14(20)5-6-15(21)23-17/h3-6,9H,2,8,10H2,1H3
InChIKeyUZNGSYPQIBPCEQ-UHFFFAOYSA-N
MW426.69 g/mol
LogP4.45
Rot. Bonds6

About [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 46665883) has the molecular formula C18H14Cl3N3O3 and a molecular weight of 426.69 g/mol. Its IUPAC name is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID46665883
Molecular FormulaC18H14Cl3N3O3
Molecular Weight426.69 g/mol
Exact Mass425.01
IUPAC Name[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESCc1cc(N(CCC#N)C(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl
InChIInChI=1S/C18H14Cl3N3O3/c1-11-9-12(3-4-13(11)19)24(8-2-7-22)16(25)10-27-18(26)17-14(20)5-6-15(21)23-17/h3-6,9H,2,8,10H2,1H3
InChIKeyUZNGSYPQIBPCEQ-UHFFFAOYSA-N
XLogP4.45
TPSA83.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.69
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-chlorothiophene-2-carboxylate
CID 46808672
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 6-methylpyridine-3-carboxylate
CID 31172524
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-methyl-2-phenyltriazole-4-carboxylate
CID 46669797
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(4-methoxyphenoxy)propanoate
CID 46509758
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 41202509
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 1-hydroxycyclopentane-1-carboxylate
CID 55998694
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 4-(2-amino-2-oxoethoxy)-3-methoxybenzoate
CID 24572278
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-thiophen-3-yl-1,3-thiazole-4-carboxylate
CID 24572318
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 5-nitrofuran-2-carboxylate
CID 41199181
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoate
CID 24602298
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 2-(tetrazol-1-yl)benzoate
CID 55467507
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] (E)-3-quinolin-2-ylprop-2-enoate
CID 24571166

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 46665883) is [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is Cc1cc(N(CCC#N)C(=O)COC(=O)c2nc(Cl)ccc2Cl)ccc1Cl.
What is the InChIKey of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is UZNGSYPQIBPCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14Cl3N3O3/c1-11-9-12(3-4-13(11)19)24(8-2-7-22)16(25)10-27-18(26)17-14(20)5-6-15(21)23-17/h3-6,9H,2,8,10H2,1H3.
What are the key properties of [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 426.69 g/mol, XLogP of 4.45, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-N-(2-cyanoethyl)-3-methylanilino]-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 46665883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).