[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

C14H16Cl3N3O3 — CID 4235394

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC2CCCCC2)c1Cl
InChIInChI=1S/C14H16Cl3N3O3/c15-9-11(18)10(16)13(17)20-12(9)14(22)23-6-8(21)19-7-4-2-1-3-5-7/h7H,1-6H2,(H2,18,20)(H,19,21)
InChIKeyFPXFGVJRTWUSSI-UHFFFAOYSA-N
MW380.66 g/mol
LogP3.23
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (PubChem CID 4235394) has the molecular formula C14H16Cl3N3O3 and a molecular weight of 380.66 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
PubChem CID4235394
Molecular FormulaC14H16Cl3N3O3
Molecular Weight380.66 g/mol
Exact Mass379.03
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
SMILESNc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC2CCCCC2)c1Cl
InChIInChI=1S/C14H16Cl3N3O3/c15-9-11(18)10(16)13(17)20-12(9)14(22)23-6-8(21)19-7-4-2-1-3-5-7/h7H,1-6H2,(H2,18,20)(H,19,21)
InChIKeyFPXFGVJRTWUSSI-UHFFFAOYSA-N
XLogP3.23
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.66
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-Amino-3,5,6-trichloro-pyridine-2-carboxylic acid butyl ester
CID 2305185
Picloram-methyl
CID 84224
Picloram isooctyl ester
CID 18772488
Picloram, octyl ester
CID 4463130
Picloram, heptyl ester
CID 4392588
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24856171
[1-[(2-Methylcyclohexyl)amino]-1-oxopropan-2-yl] 3,4,5-trichloropyridine-2-carboxylate
CID 24980813
[2-(Benzylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 4855153
2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24686900
2-Methylpropyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 728701
Pentyl 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 1556894
[2-Oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate
CID 7633679

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate (CID 4235394) is [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is Nc1c(Cl)c(Cl)nc(C(=O)OCC(=O)NC2CCCCC2)c1Cl.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
The InChIKey is FPXFGVJRTWUSSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl3N3O3/c15-9-11(18)10(16)13(17)20-12(9)14(22)23-6-8(21)19-7-4-2-1-3-5-7/h7H,1-6H2,(H2,18,20)(H,19,21).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate has a molecular weight of 380.66 g/mol, XLogP of 3.23, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 4-amino-3,5,6-trichloropyridine-2-carboxylate is sourced from PubChem (CID 4235394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).