[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C16H14Cl3N3O3 — CID 4257818

IUPAC[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C16H14Cl3N3O3/c1-22(2)10-5-3-9(4-6-10)21-12(23)8-25-16(24)15-14(19)13(18)11(17)7-20-15/h3-7H,8H2,1-2H3,(H,21,23)
InChIKeyOFOWXUROWWWMMK-UHFFFAOYSA-N
MW402.67 g/mol
LogP3.90
Rot. Bonds5

About [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 4257818) has the molecular formula C16H14Cl3N3O3 and a molecular weight of 402.67 g/mol. Its IUPAC name is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID4257818
Molecular FormulaC16H14Cl3N3O3
Molecular Weight402.67 g/mol
Exact Mass401.01
IUPAC Name[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCN(C)c1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C16H14Cl3N3O3/c1-22(2)10-5-3-9(4-6-10)21-12(23)8-25-16(24)15-14(19)13(18)11(17)7-20-15/h3-7H,8H2,1-2H3,(H,21,23)
InChIKeyOFOWXUROWWWMMK-UHFFFAOYSA-N
XLogP3.90
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2485001
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508965
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2484863
[2-(3,4-difluoroanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4270126
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2092523
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508938
[2-(ethylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4539118
[2-[4-(dimethylamino)anilino]-2-oxoethyl] pyrazine-2-carboxylate
CID 5035630
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 2-chloro-5-methylsulfanylbenzoate
CID 2389590
[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 41156292
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 7969377
[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2099248

Frequently Asked Questions

What is the IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 4257818) is [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CN(C)c1ccc(NC(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is OFOWXUROWWWMMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl3N3O3/c1-22(2)10-5-3-9(4-6-10)21-12(23)8-25-16(24)15-14(19)13(18)11(17)7-20-15/h3-7H,8H2,1-2H3,(H,21,23).
What are the key properties of [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 402.67 g/mol, XLogP of 3.90, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 4257818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).