1-(2-acetamidoethyl)imidazole-4-carboxylic acid

C8H11N3O3 — CID 107496341

IUPAC1-(2-acetamidoethyl)imidazole-4-carboxylic acid
SMILESCC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C8H11N3O3/c1-6(12)9-2-3-11-4-7(8(13)14)10-5-11/h4-5H,2-3H2,1H3,(H,9,12)(H,13,14)
InChIKeyFDGADJPTSPHBGF-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.28
Rot. Bonds4

About 1-(2-acetamidoethyl)imidazole-4-carboxylic acid

1-(2-acetamidoethyl)imidazole-4-carboxylic acid (PubChem CID 107496341) has the molecular formula C8H11N3O3 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-(2-acetamidoethyl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(2-acetamidoethyl)imidazole-4-carboxylic acid
PubChem CID107496341
Molecular FormulaC8H11N3O3
Molecular Weight197.19 g/mol
Exact Mass197.08
IUPAC Name1-(2-acetamidoethyl)imidazole-4-carboxylic acid
SMILESCC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C8H11N3O3/c1-6(12)9-2-3-11-4-7(8(13)14)10-5-11/h4-5H,2-3H2,1H3,(H,9,12)(H,13,14)
InChIKeyFDGADJPTSPHBGF-UHFFFAOYSA-N
XLogP-0.28
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-(2-methylbutanoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496695
1-[2-(diethylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496589
1-[2-(but-2-ynoylamino)ethyl]imidazole-4-carboxylic acid
CID 107987042
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633
1-[2-[2-(azetidin-3-ylidene)propanoylamino]ethyl]imidazole-4-carboxylic acid
CID 107500546
1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496490
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-[2-(2-methylbutan-2-ylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496586
1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid
CID 107497246

Frequently Asked Questions

What is the IUPAC name of 1-(2-acetamidoethyl)imidazole-4-carboxylic acid?
The IUPAC name of 1-(2-acetamidoethyl)imidazole-4-carboxylic acid (CID 107496341) is 1-(2-acetamidoethyl)imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(2-acetamidoethyl)imidazole-4-carboxylic acid?
The canonical SMILES for 1-(2-acetamidoethyl)imidazole-4-carboxylic acid is CC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-(2-acetamidoethyl)imidazole-4-carboxylic acid?
The InChIKey is FDGADJPTSPHBGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O3/c1-6(12)9-2-3-11-4-7(8(13)14)10-5-11/h4-5H,2-3H2,1H3,(H,9,12)(H,13,14).
What are the key properties of 1-(2-acetamidoethyl)imidazole-4-carboxylic acid?
1-(2-acetamidoethyl)imidazole-4-carboxylic acid has a molecular weight of 197.19 g/mol, XLogP of -0.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-acetamidoethyl)imidazole-4-carboxylic acid is sourced from PubChem (CID 107496341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).