2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid

C13H14N4O3 — CID 64524531

IUPAC2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H14N4O3/c18-12(19)7-9-1-3-10(4-2-9)17-13(20)16-8-11-14-5-6-15-11/h1-6H,7-8H2,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyVIGKMSGFGSUIIK-UHFFFAOYSA-N
MW274.28 g/mol
LogP1.36
Rot. Bonds5

About 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid

2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid (PubChem CID 64524531) has the molecular formula C13H14N4O3 and a molecular weight of 274.28 g/mol. Its IUPAC name is 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
PubChem CID64524531
Molecular FormulaC13H14N4O3
Molecular Weight274.28 g/mol
Exact Mass274.11
IUPAC Name2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(NC(=O)NCc2ncc[nH]2)cc1
InChIInChI=1S/C13H14N4O3/c18-12(19)7-9-1-3-10(4-2-9)17-13(20)16-8-11-14-5-6-15-11/h1-6H,7-8H2,(H,14,15)(H,18,19)(H2,16,17,20)
InChIKeyVIGKMSGFGSUIIK-UHFFFAOYSA-N
XLogP1.36
TPSA107.11 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.36
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

3-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]propanoic acid
CID 115340971
2-[4-(1H-1,2,4-triazol-5-ylmethylcarbamoylamino)phenyl]acetic acid
CID 64523538
1-(3,4-dichlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 64531467
1-(3,5-difluorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 75389672
2-(4-aminophenyl)-N-(1H-imidazol-2-ylmethyl)acetamide
CID 64517782
2-[4-[(1-methylimidazol-2-yl)methylcarbamoylamino]phenyl]acetic acid
CID 63293690
2-[4-[(4-bromophenyl)methylcarbamoylamino]phenyl]acetic acid
CID 108899454
1-benzyl-3-[4-(1H-imidazol-2-yl)phenyl]urea
CID 110748436
2-(4-acetamidophenyl)-N-[2-(1H-imidazol-2-yl)ethyl]acetamide
CID 115620125
1-(2-chlorophenyl)-3-(1H-imidazol-2-ylmethyl)urea
CID 22439180
2-(1H-imidazol-2-ylmethylamino)-2-oxoacetic acid
CID 64524937
1-(1H-imidazol-2-ylmethyl)-3-(2H-tetrazol-5-yl)urea
CID 154364354

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid?
The IUPAC name of 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid (CID 64524531) is 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid?
The canonical SMILES for 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid is O=C(O)Cc1ccc(NC(=O)NCc2ncc[nH]2)cc1.
What is the InChIKey of 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid?
The InChIKey is VIGKMSGFGSUIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3/c18-12(19)7-9-1-3-10(4-2-9)17-13(20)16-8-11-14-5-6-15-11/h1-6H,7-8H2,(H,14,15)(H,18,19)(H2,16,17,20).
What are the key properties of 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid?
2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid has a molecular weight of 274.28 g/mol, XLogP of 1.36, 5 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(1H-imidazol-2-ylmethylcarbamoylamino)phenyl]acetic acid is sourced from PubChem (CID 64524531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).