2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid

C13H13N3O3 — CID 104601596

IUPAC2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NCc1ncc[nH]1
InChIInChI=1S/C13H13N3O3/c17-12(16-8-11-14-5-6-15-11)7-9-3-1-2-4-10(9)13(18)19/h1-6H,7-8H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJETAZECWIQFNNB-UHFFFAOYSA-N
MW259.26 g/mol
LogP0.97
Rot. Bonds5

About 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid

2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid (PubChem CID 104601596) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid
PubChem CID104601596
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid
SMILESO=C(Cc1ccccc1C(=O)O)NCc1ncc[nH]1
InChIInChI=1S/C13H13N3O3/c17-12(16-8-11-14-5-6-15-11)7-9-3-1-2-4-10(9)13(18)19/h1-6H,7-8H2,(H,14,15)(H,16,17)(H,18,19)
InChIKeyJETAZECWIQFNNB-UHFFFAOYSA-N
XLogP0.97
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(aminomethyl)phenyl]-N-(1H-imidazol-2-ylmethyl)acetamide
CID 81321885
N-(1H-imidazol-2-ylmethyl)-2-pyridin-2-ylacetamide
CID 64529840
2-(4-aminophenyl)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64517782
N-(1H-imidazol-2-ylmethyl)-2-(1H-pyrazol-5-yl)acetamide
CID 79139019
(2R)-2-amino-N-(1H-imidazol-2-ylmethyl)-2-phenylacetamide
CID 64529573
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
2-(2-aminophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 113315085
2-[2-[(1-methylimidazol-2-yl)methylamino]-2-oxoethyl]benzoic acid
CID 104601555
2-[2-[(2-methylpyrimidin-4-yl)methylamino]-2-oxoethyl]benzoic acid
CID 115923726
2-[2-oxo-2-(prop-2-enylamino)ethyl]benzoic acid
CID 115923567
2-(1H-imidazol-2-ylmethylcarbamoylamino)-4-methoxybenzoic acid
CID 115412295
3-amino-N-(1H-imidazol-2-ylmethyl)-2-methylbenzamide
CID 64518946

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid?
The IUPAC name of 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid (CID 104601596) is 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid.
What is the SMILES notation for 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid?
The canonical SMILES for 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid is O=C(Cc1ccccc1C(=O)O)NCc1ncc[nH]1.
What is the InChIKey of 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid?
The InChIKey is JETAZECWIQFNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c17-12(16-8-11-14-5-6-15-11)7-9-3-1-2-4-10(9)13(18)19/h1-6H,7-8H2,(H,14,15)(H,16,17)(H,18,19).
What are the key properties of 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid?
2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid has a molecular weight of 259.26 g/mol, XLogP of 0.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1H-imidazol-2-ylmethylamino)-2-oxoethyl]benzoic acid is sourced from PubChem (CID 104601596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).