ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate

C18H19N3O4 — CID 108501953

IUPACethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc(C)ccc1N
InChIInChI=1S/C18H19N3O4/c1-3-25-18(24)12-6-4-5-7-14(12)20-16(22)17(23)21-15-10-11(2)8-9-13(15)19/h4-10H,3,19H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXFQVECRNSCONKM-UHFFFAOYSA-N
MW341.37 g/mol
LogP2.33
Rot. Bonds4

About ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate

ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate (PubChem CID 108501953) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
PubChem CID108501953
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Nameethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
SMILESCCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc(C)ccc1N
InChIInChI=1S/C18H19N3O4/c1-3-25-18(24)12-6-4-5-7-14(12)20-16(22)17(23)21-15-10-11(2)8-9-13(15)19/h4-10H,3,19H2,1-2H3,(H,20,22)(H,21,23)
InChIKeyXFQVECRNSCONKM-UHFFFAOYSA-N
XLogP2.33
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 52.33
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'}

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Related Compounds

butyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate
CID 108514704
methyl 2-[[2-(2-ethoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108501747
ethyl 2-[(2,5-dimethylphenyl)carbamoylamino]benzoate
CID 108991348
ethyl 2-(2-aminoanilino)benzoate
CID 131846844
ethyl 2-[[2-oxo-2-(2-propan-2-ylanilino)acetyl]amino]benzoate
CID 108500401
ethyl 2-(propanoylamino)benzoate
CID 4190428
ethyl 2-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]benzoate
CID 108501758
ethyl 2-[[2-(2-butan-2-ylanilino)-2-oxoacetyl]amino]benzoate
CID 108501945
ethyl 2-[[2-(3-methoxycarbonylanilino)-2-oxoacetyl]amino]benzoate
CID 108987542
ethyl 2-[[2-(2-aminophenyl)acetyl]amino]benzoate
CID 28712736
ethyl 2-[[2-(2-chloro-4-methylanilino)acetyl]amino]benzoate
CID 9099399
ethyl 2-[(2-chlorobenzenecarbothioyl)amino]benzoate
CID 170842399

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate (CID 108501953) is ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate is CCOC(=O)c1ccccc1NC(=O)C(=O)Nc1cc(C)ccc1N.
What is the InChIKey of ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate?
The InChIKey is XFQVECRNSCONKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-3-25-18(24)12-6-4-5-7-14(12)20-16(22)17(23)21-15-10-11(2)8-9-13(15)19/h4-10H,3,19H2,1-2H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate?
ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate has a molecular weight of 341.37 g/mol, XLogP of 2.33, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2-amino-5-methylanilino)-2-oxoacetyl]amino]benzoate is sourced from PubChem (CID 108501953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).