1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid

C13H13ClN4O3 — CID 107499109

IUPAC1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid
SMILESNC(=O)c1ccc(NCCn2cnc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C13H13ClN4O3/c14-10-5-8(1-2-9(10)12(15)19)16-3-4-18-6-11(13(20)21)17-7-18/h1-2,5-7,16H,3-4H2,(H2,15,19)(H,20,21)
InChIKeyRZMDMELIWRZCNH-UHFFFAOYSA-N
MW308.73 g/mol
LogP1.45
Rot. Bonds6

About 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid

1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107499109) has the molecular formula C13H13ClN4O3 and a molecular weight of 308.73 g/mol. Its IUPAC name is 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid
PubChem CID107499109
Molecular FormulaC13H13ClN4O3
Molecular Weight308.73 g/mol
Exact Mass308.07
IUPAC Name1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid
SMILESNC(=O)c1ccc(NCCn2cnc(C(=O)O)c2)cc1Cl
InChIInChI=1S/C13H13ClN4O3/c14-10-5-8(1-2-9(10)12(15)19)16-3-4-18-6-11(13(20)21)17-7-18/h1-2,5-7,16H,3-4H2,(H2,15,19)(H,20,21)
InChIKeyRZMDMELIWRZCNH-UHFFFAOYSA-N
XLogP1.45
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.73
LogP ≤ 51.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-4-(2-imidazol-1-ylethylamino)benzoic acid
CID 62945455
4-(4-carbamoyl-3-chloroanilino)butanoic acid
CID 62945162
1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498849
1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496672
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
1-[2-[(2,6-dimethylpyrimidin-4-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107499092
1-[2-[(2,3-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496859
1-[2-[(2-chloro-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496870
1-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498453
1-[2-(2-cyano-4-fluoroanilino)ethyl]imidazole-4-carboxylic acid
CID 107498634
1-[2-[(4-cyano-2-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107498964
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid (CID 107499109) is 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid is NC(=O)c1ccc(NCCn2cnc(C(=O)O)c2)cc1Cl.
What is the InChIKey of 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is RZMDMELIWRZCNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O3/c14-10-5-8(1-2-9(10)12(15)19)16-3-4-18-6-11(13(20)21)17-7-18/h1-2,5-7,16H,3-4H2,(H2,15,19)(H,20,21).
What are the key properties of 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid?
1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 308.73 g/mol, XLogP of 1.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-carbamoyl-3-chloroanilino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107499109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).