[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

C14H10Cl3N3O3 — CID 4531982

IUPAC[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3N3O3/c15-8-4-10(17)13(19-5-8)20-12(21)6-23-14(22)7-1-2-9(16)11(18)3-7/h1-5H,6,18H2,(H,19,20,21)
InChIKeyJGNNAMIAFIXENH-UHFFFAOYSA-N
MW374.61 g/mol
LogP3.42
Rot. Bonds4

About [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (PubChem CID 4531982) has the molecular formula C14H10Cl3N3O3 and a molecular weight of 374.61 g/mol. Its IUPAC name is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
PubChem CID4531982
Molecular FormulaC14H10Cl3N3O3
Molecular Weight374.61 g/mol
Exact Mass372.98
IUPAC Name[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate
SMILESNc1cc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)ccc1Cl
InChIInChI=1S/C14H10Cl3N3O3/c15-8-4-10(17)13(19-5-8)20-12(21)6-23-14(22)7-1-2-9(16)11(18)3-7/h1-5H,6,18H2,(H,19,20,21)
InChIKeyJGNNAMIAFIXENH-UHFFFAOYSA-N
XLogP3.42
TPSA94.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.61
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3,5-dichlorobenzoate
CID 2381180
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 7764963
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 5,6-dichloropyridine-3-carboxylate
CID 2373927
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-cyanobenzoate
CID 2626390
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(1,1-dioxo-1,2-thiazolidin-2-yl)benzoate
CID 24523242
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 3-amino-4-chlorobenzoate
CID 2571799
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571708
[2-(4-bromoanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 2571645
[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl] 3-amino-4-chlorobenzoate
CID 7764978
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 4-(azepan-1-yl)-3-nitrobenzoate
CID 3472725
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 2-(2,4-dichlorophenoxy)acetate
CID 3343843
[2-(2-carbamoylanilino)-2-oxoethyl] 3-amino-4-chlorobenzoate
CID 7765030

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The IUPAC name of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate (CID 4531982) is [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate.
What is the SMILES notation for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The canonical SMILES for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is Nc1cc(C(=O)OCC(=O)Nc2ncc(Cl)cc2Cl)ccc1Cl.
What is the InChIKey of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
The InChIKey is JGNNAMIAFIXENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10Cl3N3O3/c15-8-4-10(17)13(19-5-8)20-12(21)6-23-14(22)7-1-2-9(16)11(18)3-7/h1-5H,6,18H2,(H,19,20,21).
What are the key properties of [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate?
[2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate has a molecular weight of 374.61 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dichloro-2-pyridinyl)amino]-2-oxoethyl] 3-amino-4-chlorobenzoate is sourced from PubChem (CID 4531982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).