1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid

C13H13BrN4O3 — CID 107496791

IUPAC1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)Nc1ccccc1Br
InChIInChI=1S/C13H13BrN4O3/c14-9-3-1-2-4-10(9)17-13(21)15-5-6-18-7-11(12(19)20)16-8-18/h1-4,7-8H,5-6H2,(H,19,20)(H2,15,17,21)
InChIKeyIUTHUEIKDWMVPM-UHFFFAOYSA-N
MW353.18 g/mol
LogP2.17
Rot. Bonds5

About 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid

1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107496791) has the molecular formula C13H13BrN4O3 and a molecular weight of 353.18 g/mol. Its IUPAC name is 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
PubChem CID107496791
Molecular FormulaC13H13BrN4O3
Molecular Weight353.18 g/mol
Exact Mass352.02
IUPAC Name1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(NCCn1cnc(C(=O)O)c1)Nc1ccccc1Br
InChIInChI=1S/C13H13BrN4O3/c14-9-3-1-2-4-10(9)17-13(21)15-5-6-18-7-11(12(19)20)16-8-18/h1-4,7-8H,5-6H2,(H,19,20)(H2,15,17,21)
InChIKeyIUTHUEIKDWMVPM-UHFFFAOYSA-N
XLogP2.17
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.18
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-[(2-bromo-6-fluorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107497035
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-(thiophen-3-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497772
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(pyridin-2-ylmethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496820
1-[2-(1,2,4-triazin-3-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498367
1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-(3,3,3-trifluoropropylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497614
1-(2-bromophenyl)-3-[2-(4-phenylpiperazin-1-yl)ethyl]urea
CID 15989534
1-[2-[(3-methyl-1,2,4-thiadiazol-5-yl)carbamoylamino]ethyl]imidazole-4-carboxylic acid
CID 107498296
1-[2-[(2,6-dichlorobenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496698
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid (CID 107496791) is 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid is O=C(NCCn1cnc(C(=O)O)c1)Nc1ccccc1Br.
What is the InChIKey of 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is IUTHUEIKDWMVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrN4O3/c14-9-3-1-2-4-10(9)17-13(21)15-5-6-18-7-11(12(19)20)16-8-18/h1-4,7-8H,5-6H2,(H,19,20)(H2,15,17,21).
What are the key properties of 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 353.18 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-bromophenyl)carbamoylamino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107496791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).