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

C18H17N3O5 — CID 108500149

IUPACethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C18H17N3O5/c1-2-26-18(25)12-5-9-14(10-6-12)20-16(23)17(24)21-15(22)11-3-7-13(19)8-4-11/h3-10H,2,19H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyOACBEWKZVWVPDV-UHFFFAOYSA-N
MW355.35 g/mol
LogP1.34
Rot. Bonds4

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

ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate (PubChem CID 108500149) has the molecular formula C18H17N3O5 and a molecular weight of 355.35 g/mol. Its IUPAC name is ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
PubChem CID108500149
Molecular FormulaC18H17N3O5
Molecular Weight355.35 g/mol
Exact Mass355.12
IUPAC Nameethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C(=O)NC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C18H17N3O5/c1-2-26-18(25)12-5-9-14(10-6-12)20-16(23)17(24)21-15(22)11-3-7-13(19)8-4-11/h3-10H,2,19H2,1H3,(H,20,23)(H,21,22,24)
InChIKeyOACBEWKZVWVPDV-UHFFFAOYSA-N
XLogP1.34
TPSA127.59 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.35
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-aminobenzoate
CID 2337
ethyl 4-[[2-(4-amino-2-chloroanilino)-2-oxoacetyl]amino]benzoate
CID 108500047
N'-(4-aminobenzoyl)-N-[4-(dimethylamino)phenyl]oxamide
CID 108527902
ethyl 4-[[2-(N-(4-aminophenyl)anilino)-2-oxoacetyl]amino]benzoate
CID 108500099
butane;ethyl 4-aminobenzoate
CID 67389405
ethyl 4-[(4-acetylbenzoyl)amino]benzoate
CID 4687806
ethyl 4-[(4-iodobenzoyl)amino]benzoate
CID 1372273
ethyl 4-(methylcarbamoyl)benzoate
CID 125143185
ethyl 4-[[2-(2,6-diethylanilino)-2-oxoacetyl]amino]benzoate
CID 108500021
ethyl 4-[[2-(cyanomethylamino)-2-oxoacetyl]amino]benzoate
CID 43469171
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
ethyl 4-[(4-amino-3-methylbenzoyl)amino]benzoate
CID 28748768

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate (CID 108500149) is ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C(=O)NC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate?
The InChIKey is OACBEWKZVWVPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O5/c1-2-26-18(25)12-5-9-14(10-6-12)20-16(23)17(24)21-15(22)11-3-7-13(19)8-4-11/h3-10H,2,19H2,1H3,(H,20,23)(H,21,22,24).
What are the key properties of ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate?
ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate has a molecular weight of 355.35 g/mol, XLogP of 1.34, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[(4-aminobenzoyl)amino]-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108500149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).