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

C16H13Cl3N2O3 — CID 2484943

IUPAC[2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl3N2O3/c1-21(8-10-5-3-2-4-6-10)12(22)9-24-16(23)15-14(19)13(18)11(17)7-20-15/h2-7H,8-9H2,1H3
InChIKeyPYAILTNMJAXULP-UHFFFAOYSA-N
MW387.65 g/mol
LogP3.86
Rot. Bonds5

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

[2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (PubChem CID 2484943) has the molecular formula C16H13Cl3N2O3 and a molecular weight of 387.65 g/mol. Its IUPAC name is [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
PubChem CID2484943
Molecular FormulaC16H13Cl3N2O3
Molecular Weight387.65 g/mol
Exact Mass386.00
IUPAC Name[2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate
SMILESCN(Cc1ccccc1)C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H13Cl3N2O3/c1-21(8-10-5-3-2-4-6-10)12(22)9-24-16(23)15-14(19)13(18)11(17)7-20-15/h2-7H,8-9H2,1H3
InChIKeyPYAILTNMJAXULP-UHFFFAOYSA-N
XLogP3.86
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.65
LogP ≤ 53.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The IUPAC name of [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate (CID 2484943) is [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is CN(Cc1ccccc1)C(=O)COC(=O)c1ncc(Cl)c(Cl)c1Cl.
What is the InChIKey of [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
The InChIKey is PYAILTNMJAXULP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3N2O3/c1-21(8-10-5-3-2-4-6-10)12(22)9-24-16(23)15-14(19)13(18)11(17)7-20-15/h2-7H,8-9H2,1H3.
What are the key properties of [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate?
[2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate has a molecular weight of 387.65 g/mol, XLogP of 3.86, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(methyl)amino]-2-oxoethyl] 3,4,5-trichloropyridine-2-carboxylate is sourced from PubChem (CID 2484943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).