[2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

C14H16Cl2N2O3 — CID 2705794

IUPAC[2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCCCC1
InChIInChI=1S/C14H16Cl2N2O3/c15-10-6-7-11(16)18-13(10)14(20)21-8-12(19)17-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,17,19)
InChIKeyNARLLRAJCILBMV-UHFFFAOYSA-N
MW331.20 g/mol
LogP2.99
Rot. Bonds4

About [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate

[2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (PubChem CID 2705794) has the molecular formula C14H16Cl2N2O3 and a molecular weight of 331.20 g/mol. Its IUPAC name is [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.

Molecular Properties

Compound Name[2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
PubChem CID2705794
Molecular FormulaC14H16Cl2N2O3
Molecular Weight331.20 g/mol
Exact Mass330.05
IUPAC Name[2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate
SMILESO=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCCCC1
InChIInChI=1S/C14H16Cl2N2O3/c15-10-6-7-11(16)18-13(10)14(20)21-8-12(19)17-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,17,19)
InChIKeyNARLLRAJCILBMV-UHFFFAOYSA-N
XLogP2.99
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.20
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Clopyralid-olamine
CID 162839
2-Pyridinecarboxylic acid [2-(2,3-dichloroanilino)-2-oxoethyl] ester
CID 644682
Pyridine-2-carboxylic acid cyclohexylcarbamoylmethyl ester
CID 1088735
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] pyridine-2-carboxylate
CID 2429771
{[(4-Chlorophenyl)methyl]carbamoyl}methyl 3,6-dichloropyridine-2-carboxylate
CID 2485125
[2-Oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3,4,5-trichloropyridine-2-carboxylate
CID 2494573
({[(4-Fluorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,6-dichloropyridine-2-carboxylate
CID 4852748
[2-Oxo-2-(4-phenylpiperazin-1-yl)ethyl] 3,6-dichloropyridine-2-carboxylate
CID 9120355
({[(2-Chlorophenyl)carbamoyl]methyl}(methyl)carbamoyl)methyl 3,4,5,6-tetrachloropyridine-2-carboxylate
CID 24856171
[(6-Amino-1-benzyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)(2-methoxyethyl)carbamoyl]methyl 3,6-dichloropyridine-2-carboxylate
CID 24979767
[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

Frequently Asked Questions

What is the IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The IUPAC name of [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate (CID 2705794) is [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate.
What is the SMILES notation for [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The canonical SMILES for [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is O=C(COC(=O)c1nc(Cl)ccc1Cl)NC1CCCCC1.
What is the InChIKey of [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
The InChIKey is NARLLRAJCILBMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O3/c15-10-6-7-11(16)18-13(10)14(20)21-8-12(19)17-9-4-2-1-3-5-9/h6-7,9H,1-5,8H2,(H,17,19).
What are the key properties of [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate?
[2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate has a molecular weight of 331.20 g/mol, XLogP of 2.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclohexylamino)-2-oxoethyl] 3,6-dichloropyridine-2-carboxylate is sourced from PubChem (CID 2705794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).