ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate

C17H16ClN3O4 — CID 108500047

IUPACethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(N)cc2Cl)cc1
InChIInChI=1S/C17H16ClN3O4/c1-2-25-17(24)10-3-6-12(7-4-10)20-15(22)16(23)21-14-8-5-11(19)9-13(14)18/h3-9H,2,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyPLFMWHKKASNUTA-UHFFFAOYSA-N
MW361.79 g/mol
LogP2.68
Rot. Bonds4

About ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108500047) has the molecular formula C17H16ClN3O4 and a molecular weight of 361.79 g/mol. Its IUPAC name is ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108500047
Molecular FormulaC17H16ClN3O4
Molecular Weight361.79 g/mol
Exact Mass361.08
IUPAC Nameethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(N)cc2Cl)cc1
InChIInChI=1S/C17H16ClN3O4/c1-2-25-17(24)10-3-6-12(7-4-10)20-15(22)16(23)21-14-8-5-11(19)9-13(14)18/h3-9H,2,19H2,1H3,(H,20,22)(H,21,23)
InChIKeyPLFMWHKKASNUTA-UHFFFAOYSA-N
XLogP2.68
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
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'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate 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

ethyl 4-[(2,4-dichlorophenyl)carbamothioylamino]benzoate
CID 1288592
ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
CID 108500149
N'-(4-amino-2-chlorophenyl)-N-(4-cyanophenyl)oxamide
CID 108515972
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
ethyl 3-chloro-4-(phenylcarbamothioylamino)benzoate
CID 99954280
ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate
CID 108500099
ethyl 4-[[3-(2,4-dichloroanilino)-3-oxopropyl]amino]benzoate
CID 109042450
ethyl 4-aminobenzoate
CID 2337
ethyl 2-chloro-4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoate
CID 11654003
ethyl 4-benzamido-3-chlorobenzoate
CID 28634288
ethyl 4-[(3,5-dimethylphenyl)carbamoylamino]benzoate
CID 46859841
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate (CID 108500047) is ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)Nc2ccc(N)cc2Cl)cc1.
What is the InChIKey of ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is PLFMWHKKASNUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN3O4/c1-2-25-17(24)10-3-6-12(7-4-10)20-15(22)16(23)21-14-8-5-11(19)9-13(14)18/h3-9H,2,19H2,1H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 361.79 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108500047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).