ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate

C13H13N3O3 — CID 19438777

IUPACethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H13N3O3/c1-2-19-13(18)12(17)15-10-3-5-11(6-4-10)16-8-7-14-9-16/h3-9H,2H2,1H3,(H,15,17)
InChIKeyJOYQSCXFTCONSY-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.37
Rot. Bonds3

About ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate

ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate (PubChem CID 19438777) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate
PubChem CID19438777
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Nameethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1ccc(-n2ccnc2)cc1
InChIInChI=1S/C13H13N3O3/c1-2-19-13(18)12(17)15-10-3-5-11(6-4-10)16-8-7-14-9-16/h3-9H,2H2,1H3,(H,15,17)
InChIKeyJOYQSCXFTCONSY-UHFFFAOYSA-N
XLogP1.37
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[(6-imidazol-1-yl-3-pyridinyl)amino]-2-oxoacetate
CID 90564814
ethyl N-[2-(4-imidazol-1-ylanilino)-2-oxoethyl]carbamate
CID 47078318
N-(4-imidazol-1-ylphenyl)acetamide
CID 16761727
ethyl 2-oxo-2-(4-pyridin-4-ylanilino)acetate
CID 110461558
N-(4-imidazol-1-ylphenyl)-2-(4-methylphenyl)acetamide
CID 37194021
N-(4-imidazol-1-ylphenyl)-2,2-dimethylpropanamide
CID 37186383
(2S)-2-(2-ethoxyethoxy)-N-(4-imidazol-1-ylphenyl)propanamide
CID 94678339
ethyl 1-[4-[(4-imidazol-1-ylphenyl)carbamoyl]phenyl]-5-methylpyrazole-4-carboxylate
CID 55651692
ethyl 2-(4-ethoxyanilino)-2-oxoacetate
CID 2204010
4-(4-ethoxyphenyl)-N-(4-imidazol-1-ylphenyl)-4-oxobutanamide
CID 37239017
1-(4-chlorophenyl)-3-(4-imidazol-1-ylphenyl)urea
CID 87013033
2,2,2-trifluoro-N-(4-imidazol-1-ylphenyl)acetamide
CID 110470971

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate?
The IUPAC name of ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate (CID 19438777) is ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate.
What is the SMILES notation for ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate?
The canonical SMILES for ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate is CCOC(=O)C(=O)Nc1ccc(-n2ccnc2)cc1.
What is the InChIKey of ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate?
The InChIKey is JOYQSCXFTCONSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-2-19-13(18)12(17)15-10-3-5-11(6-4-10)16-8-7-14-9-16/h3-9H,2H2,1H3,(H,15,17).
What are the key properties of ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate?
ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate has a molecular weight of 259.26 g/mol, XLogP of 1.37, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-imidazol-1-ylanilino)-2-oxoacetate is sourced from PubChem (CID 19438777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).