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

C14H16N4O3 — CID 107500327

IUPAC1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESNc1cccc(CC(=O)NCCn2cnc(C(=O)O)c2)c1
InChIInChI=1S/C14H16N4O3/c15-11-3-1-2-10(6-11)7-13(19)16-4-5-18-8-12(14(20)21)17-9-18/h1-3,6,8-9H,4-5,7,15H2,(H,16,19)(H,20,21)
InChIKeyVVXOADNEKVMRCZ-UHFFFAOYSA-N
MW288.31 g/mol
LogP0.52
Rot. Bonds6

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

1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107500327) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107500327
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Name1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
SMILESNc1cccc(CC(=O)NCCn2cnc(C(=O)O)c2)c1
InChIInChI=1S/C14H16N4O3/c15-11-3-1-2-10(6-11)7-13(19)16-4-5-18-8-12(14(20)21)17-9-18/h1-3,6,8-9H,4-5,7,15H2,(H,16,19)(H,20,21)
InChIKeyVVXOADNEKVMRCZ-UHFFFAOYSA-N
XLogP0.52
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.52
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-(3-hydroxyphenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497186
1-[2-[[2-(3-fluorophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107497236
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
2-(3-aminophenyl)-N-(2-piperidin-1-ylethyl)acetamide
CID 62500018
1-[2-[(4-amino-3-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500519
1-[2-[(6-chloropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497519
1-[2-[(6-fluoropyridine-2-carbonyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497359
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[(2-amino-5-methylbenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107500533
1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497035
1-[2-[(2,3-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496859
1-[2-(benzylsulfonylamino)ethyl]imidazole-4-carboxylic acid
CID 107497874

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid (CID 107500327) is 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid is Nc1cccc(CC(=O)NCCn2cnc(C(=O)O)c2)c1.
What is the InChIKey of 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is VVXOADNEKVMRCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c15-11-3-1-2-10(6-11)7-13(19)16-4-5-18-8-12(14(20)21)17-9-18/h1-3,6,8-9H,4-5,7,15H2,(H,16,19)(H,20,21).
What are the key properties of 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 288.31 g/mol, XLogP of 0.52, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3-aminophenyl)acetyl]amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107500327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).