[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

C17H16ClN3O4 — CID 7864627

IUPAC[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C17H16ClN3O4/c1-10(22)20-12-3-5-13(6-4-12)21-16(23)9-25-17(24)14-7-2-11(18)8-15(14)19/h2-8H,9,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyQSZBTRQRHNTOAT-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.68
Rot. Bonds5

About [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate

[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (PubChem CID 7864627) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.

Molecular Properties

Compound Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
PubChem CID7864627
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Name[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
SMILESCC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1
InChIInChI=1S/C17H16ClN3O4/c1-10(22)20-12-3-5-13(6-4-12)21-16(23)9-25-17(24)14-7-2-11(18)8-15(14)19/h2-8H,9,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyQSZBTRQRHNTOAT-UHFFFAOYSA-N
XLogP2.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.79
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-methoxycarbonylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864589
[2-(4-carbamoylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2348332
[2-[4-(dimethylcarbamoyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509050
[2-(4-cyanoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7864602
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7630703
[2-(4-acetamidoanilino)-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 2615045
[2-(3-ethylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 2513141
[2-oxo-2-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]ethyl] 2-amino-4-chlorobenzoate
CID 24661458
[2-(5-chloro-2-methylanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate
CID 7509015
[2-(4-ethylanilino)-2-oxoethyl] 2-amino-5-chlorobenzoate
CID 7472473
[2-(4-methylanilino)-2-oxoethyl] 2,4-dichlorobenzoate
CID 2715251
[2-(3-acetamidoanilino)-2-oxoethyl] 2,5-dichlorobenzoate
CID 7722951

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The IUPAC name of [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate (CID 7864627) is [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate.
What is the SMILES notation for [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The canonical SMILES for [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is CC(=O)Nc1ccc(NC(=O)COC(=O)c2ccc(Cl)cc2N)cc1.
What is the InChIKey of [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
The InChIKey is QSZBTRQRHNTOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-10(22)20-12-3-5-13(6-4-12)21-16(23)9-25-17(24)14-7-2-11(18)8-15(14)19/h2-8H,9,19H2,1H3,(H,20,22)(H,21,23).
What are the key properties of [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate?
[2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate has a molecular weight of 361.79 g/mol, XLogP of 2.68, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidoanilino)-2-oxoethyl] 2-amino-4-chlorobenzoate is sourced from PubChem (CID 7864627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).