ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate

C23H21N3O4 — CID 108500099

IUPACethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N(c2ccccc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C23H21N3O4/c1-2-30-23(29)16-8-12-18(13-9-16)25-21(27)22(28)26(19-6-4-3-5-7-19)20-14-10-17(24)11-15-20/h3-15H,2,24H2,1H3,(H,25,27)
InChIKeyHOMNUXOLKMJBNN-UHFFFAOYSA-N
MW403.44 g/mol
LogP3.75
Rot. Bonds5

About ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate

ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108500099) has the molecular formula C23H21N3O4 and a molecular weight of 403.44 g/mol. Its IUPAC name is ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate
PubChem CID108500099
Molecular FormulaC23H21N3O4
Molecular Weight403.44 g/mol
Exact Mass403.15
IUPAC Nameethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)N(c2ccccc2)c2ccc(N)cc2)cc1
InChIInChI=1S/C23H21N3O4/c1-2-30-23(29)16-8-12-18(13-9-16)25-21(27)22(28)26(19-6-4-3-5-7-19)20-14-10-17(24)11-15-20/h3-15H,2,24H2,1H3,(H,25,27)
InChIKeyHOMNUXOLKMJBNN-UHFFFAOYSA-N
XLogP3.75
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_K(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N'-(4-aminophenyl)-N-(4-phenoxyphenyl)-N'-phenyloxamide
CID 108511634
ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
CID 108500149
ethyl 4-[[2-(dipropylamino)-2-oxoacetyl]amino]benzoate
CID 108500129
ethyl 4-[[4-(dimethylamino)phenyl]carbamoylamino]benzoate
CID 108894702
ethyl 4-[(4-phenylphenyl)carbamoylamino]benzoate
CID 108866989
ethyl 4-aminobenzoate
CID 2337
ethyl 4-(N-aminoanilino)benzoate
CID 15629747
ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500047
ethyl 4-(N-[4-[4-(N-(4-ethoxycarbonylphenyl)anilino)phenyl]phenyl]anilino)benzoate
CID 69243202
4-[(4-ethoxycarbonylphenyl)carbamoylamino]benzoic acid
CID 69242497
methyl 2-[[2-(4-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108500027
ethyl 4-(benzylcarbamoylamino)benzoate
CID 6457861

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate (CID 108500099) is ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)N(c2ccccc2)c2ccc(N)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is HOMNUXOLKMJBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O4/c1-2-30-23(29)16-8-12-18(13-9-16)25-21(27)22(28)26(19-6-4-3-5-7-19)20-14-10-17(24)11-15-20/h3-15H,2,24H2,1H3,(H,25,27).
What are the key properties of ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 403.44 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108500099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).