[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

C18H16Cl3N3O4 — CID 2484863

IUPAC[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C18H16Cl3N3O4/c1-10-3-5-11(6-4-10)23-13(25)8-24(2)14(26)9-28-18(27)17-16(21)15(20)12(19)7-22-17/h3-7H,8-9H2,1-2H3,(H,23,25)
InChIKeyCIMILSHAUJHASH-UHFFFAOYSA-N
MW444.70 g/mol
LogP3.60
Rot. Bonds6

About [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2484863) has the molecular formula C18H16Cl3N3O4 and a molecular weight of 444.70 g/mol. Its IUPAC name is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2484863
Molecular FormulaC18H16Cl3N3O4
Molecular Weight444.70 g/mol
Exact Mass443.02
IUPAC Name[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1
InChIInChI=1S/C18H16Cl3N3O4/c1-10-3-5-11(6-4-10)23-13(25)8-24(2)14(26)9-28-18(27)17-16(21)15(20)12(19)7-22-17/h3-7H,8-9H2,1-2H3,(H,23,25)
InChIKeyCIMILSHAUJHASH-UHFFFAOYSA-N
XLogP3.60
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.70
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate with MolForge

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Related Compounds

[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 8021525
[2-[4-(dimethylamino)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 4257818
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2498020
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 2,5-dichlorobenzoate
CID 2487559
[2-[4-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 16508965
[2-(4-acetylanilino)-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2485001
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-amino-5-chloro-2-methoxybenzoate
CID 2570490
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-phenylbenzoate
CID 2520530
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trimethoxybenzoate
CID 2571968
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726407
[2-(4-methylanilino)-2-oxoethyl] 6-chloropyridine-3-carboxylate
CID 2589725
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 4-methylsulfonylbenzoate
CID 7744614

Frequently Asked Questions

What is the IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2484863) is [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is Cc1ccc(NC(=O)CN(C)C(=O)COC(=O)c2ncc(Cl)c(Cl)c2Cl)cc1.
What is the InChIKey of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is CIMILSHAUJHASH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl3N3O4/c1-10-3-5-11(6-4-10)23-13(25)8-24(2)14(26)9-28-18(27)17-16(21)15(20)12(19)7-22-17/h3-7H,8-9H2,1-2H3,(H,23,25).
What are the key properties of [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 444.70 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[methyl-[2-(4-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2484863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).