[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C17H16Cl3N3O4 — CID 46629727

IUPAC[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C17H16Cl3N3O4/c1-3-26-10-7-5-4-6-9(10)22-16(24)8(2)27-17(25)14-11(18)13(21)12(19)15(20)23-14/h4-8H,3H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyJMBAWJKOAORPQZ-UHFFFAOYSA-N
MW432.69 g/mol
LogP4.21
Rot. Bonds6

About [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 46629727) has the molecular formula C17H16Cl3N3O4 and a molecular weight of 432.69 g/mol. Its IUPAC name is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID46629727
Molecular FormulaC17H16Cl3N3O4
Molecular Weight432.69 g/mol
Exact Mass431.02
IUPAC Name[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESCCOc1ccccc1NC(=O)C(C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl
InChIInChI=1S/C17H16Cl3N3O4/c1-3-26-10-7-5-4-6-9(10)22-16(24)8(2)27-17(25)14-11(18)13(21)12(19)15(20)23-14/h4-8H,3H2,1-2H3,(H2,21,23)(H,22,24)
InChIKeyJMBAWJKOAORPQZ-UHFFFAOYSA-N
XLogP4.21
TPSA103.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.69
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 3-chloro-1H-indole-2-carboxylate
CID 55703850
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-chlorobenzoate
CID 4103293
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(2-chlorophenyl)acetate
CID 46618850
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] quinoxaline-5-carboxylate
CID 23943940
[(2S)-1-(carbamoylamino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633740
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 2629891
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] thiophene-3-carboxylate
CID 9383460
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 16509014
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 1-benzothiophene-2-carboxylate
CID 46625247
[(2R)-1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-phenyl-1,3-thiazole-4-carboxylate
CID 9310493
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 2-(4-fluorophenyl)-4-methyl-1,3-thiazole-5-carboxylate
CID 46626343
(2S)-2-amino-N-(2-ethoxyphenyl)propanamide;hydrochloride
CID 119263916

Frequently Asked Questions

What is the IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 46629727) is [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is CCOc1ccccc1NC(=O)C(C)OC(=O)c1nc(Cl)c(Cl)c(N)c1Cl.
What is the InChIKey of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is JMBAWJKOAORPQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl3N3O4/c1-3-26-10-7-5-4-6-9(10)22-16(24)8(2)27-17(25)14-11(18)13(21)12(19)15(20)23-14/h4-8H,3H2,1-2H3,(H2,21,23)(H,22,24).
What are the key properties of [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 432.69 g/mol, XLogP of 4.21, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-ethoxyanilino)-1-oxopropan-2-yl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 46629727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).