[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

C17H17ClN2O3 — CID 2513141

IUPAC[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)c1
InChIInChI=1S/C17H17ClN2O3/c1-2-11-4-3-5-13(8-11)20-16(21)10-23-17(22)14-7-6-12(18)9-15(14)19/h3-9H,2,10,19H2,1H3,(H,20,21)
InChIKeyZUIBSABOBGDRJL-UHFFFAOYSA-N
MW332.79 g/mol
LogP3.28
Rot. Bonds5

About [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 2513141) has the molecular formula C17H17ClN2O3 and a molecular weight of 332.79 g/mol. Its IUPAC name is [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID2513141
Molecular FormulaC17H17ClN2O3
Molecular Weight332.79 g/mol
Exact Mass332.09
IUPAC Name[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCCc1cccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)c1
InChIInChI=1S/C17H17ClN2O3/c1-2-11-4-3-5-13(8-11)20-16(21)10-23-17(22)14-7-6-12(18)9-15(14)19/h3-9H,2,10,19H2,1H3,(H,20,21)
InChIKeyZUIBSABOBGDRJL-UHFFFAOYSA-N
XLogP3.28
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.79
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864627
[2-(4-carbamoylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2348332
[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864589
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
[2-(3-ethylanilino)-2-oxoethyl] 2-chloro-5-sulfamoylbenzoate
CID 7993763
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-amino-4-chlorobenzoate
CID 24661458
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(4-ethylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 7863033
[2-(3-ethylanilino)-2-oxoethyl] 2-(5-chloro-2-methoxyphenyl)acetate
CID 8615444

Frequently Asked Questions

What is the IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 2513141) is [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is CCc1cccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)c1.
What is the InChIKey of [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is ZUIBSABOBGDRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN2O3/c1-2-11-4-3-5-13(8-11)20-16(21)10-23-17(22)14-7-6-12(18)9-15(14)19/h3-9H,2,10,19H2,1H3,(H,20,21).
What are the key properties of [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 332.79 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 2513141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).