1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid

C14H16N4O3 — CID 107500519

IUPAC1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1cc(C(=O)NCCn2cnc(C(=O)O)c2)ccc1N
InChIInChI=1S/C14H16N4O3/c1-9-6-10(2-3-11(9)15)13(19)16-4-5-18-7-12(14(20)21)17-8-18/h2-3,6-8H,4-5,15H2,1H3,(H,16,19)(H,20,21)
InChIKeyUCEXLAZZFLJALY-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.90
Rot. Bonds5

About 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107500519) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107500519
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESCc1cc(C(=O)NCCn2cnc(C(=O)O)c2)ccc1N
InChIInChI=1S/C14H16N4O3/c1-9-6-10(2-3-11(9)15)13(19)16-4-5-18-7-12(14(20)21)17-8-18/h2-3,6-8H,4-5,15H2,1H3,(H,16,19)(H,20,21)
InChIKeyUCEXLAZZFLJALY-UHFFFAOYSA-N
XLogP0.90
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(2-amino-5-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500533
1-[2-[(3-chloro-4-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496672
1-[2-[(2-methyl-2,3-dihydro-1-benzofuran-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 138029181
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-(1H-pyrazole-4-carbonylamino)ethyl]imidazole-4-carboxylic acid
CID 107496974
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[(5-methyl-1H-pyrazole-3-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497339
1-[2-[[4-(2,2,2-trifluoroethoxy)benzoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 167926268
1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107500327
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
1-[2-[(4-methyl-1,3-thiazole-5-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496353
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107500519) is 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid is Cc1cc(C(=O)NCCn2cnc(C(=O)O)c2)ccc1N.
What is the InChIKey of 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is UCEXLAZZFLJALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-9-6-10(2-3-11(9)15)13(19)16-4-5-18-7-12(14(20)21)17-8-18/h2-3,6-8H,4-5,15H2,1H3,(H,16,19)(H,20,21).
What are the key properties of 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 0.90, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107500519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).