[2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

C17H16Cl2N2O3 — CID 2393506

IUPAC[2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C17H16Cl2N2O3/c1-2-21(10-12-6-4-3-5-7-12)16(22)11-24-17(23)13-8-14(18)20-15(19)9-13/h3-9H,2,10-11H2,1H3
InChIKeyOWGCFOKPZGMDAI-UHFFFAOYSA-N
MW367.23 g/mol
LogP3.59
Rot. Bonds6

About [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate

[2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (PubChem CID 2393506) has the molecular formula C17H16Cl2N2O3 and a molecular weight of 367.23 g/mol. Its IUPAC name is [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.

Molecular Properties

Compound Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
PubChem CID2393506
Molecular FormulaC17H16Cl2N2O3
Molecular Weight367.23 g/mol
Exact Mass366.05
IUPAC Name[2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
SMILESCCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)nc(Cl)c1
InChIInChI=1S/C17H16Cl2N2O3/c1-2-21(10-12-6-4-3-5-7-12)16(22)11-24-17(23)13-8-14(18)20-15(19)9-13/h3-9H,2,10-11H2,1H3
InChIKeyOWGCFOKPZGMDAI-UHFFFAOYSA-N
XLogP3.59
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.23
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-[Benzyl(propan-2-yl)amino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416957
[2-Oxo-2-(3-phenylpropylamino)ethyl] pyridine-4-carboxylate
CID 2118169
({[4-(Methoxycarbonyl)phenyl]methyl}carbamoyl)methyl 2,6-dichloropyridine-4-carboxylate
CID 2342756
[Benzyl(methyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 2342757
[2-[2-(2,4-Dichlorophenyl)ethylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2416447
[2-(3-Chloroanilino)-2-oxoethyl] pyridine-4-carboxylate
CID 2574917
[1-(3-Chloroanilino)-1-oxopropan-2-yl] pyridine-4-carboxylate
CID 2998662
[2-[(2-Chlorophenyl)methylamino]-2-oxoethyl] 1-oxidopyridin-1-ium-4-carboxylate
CID 2094573
{[2-(4-Fluorophenyl)ethyl]carbamoyl}methyl 2,6-dichloropyridine-4-carboxylate
CID 2357999
[2-[2-(4-Methoxyphenyl)ethylamino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate
CID 2358005
[(1-Phenylethyl)carbamoyl]methyl 2,6-dichloropyridine-4-carboxylate
CID 4117749
[2-(Dicyclohexylamino)-2-oxoethyl] pyridine-4-carboxylate
CID 2431043

Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The IUPAC name of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate (CID 2393506) is [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate.
What is the SMILES notation for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The canonical SMILES for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is CCN(Cc1ccccc1)C(=O)COC(=O)c1cc(Cl)nc(Cl)c1.
What is the InChIKey of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
The InChIKey is OWGCFOKPZGMDAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O3/c1-2-21(10-12-6-4-3-5-7-12)16(22)11-24-17(23)13-8-14(18)20-15(19)9-13/h3-9H,2,10-11H2,1H3.
What are the key properties of [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate?
[2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate has a molecular weight of 367.23 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(ethyl)amino]-2-oxoethyl] 2,6-dichloropyridine-4-carboxylate is sourced from PubChem (CID 2393506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).