1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid

C12H15N3O3 — CID 107497246

IUPAC1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCC=CC=CC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H15N3O3/c1-2-3-4-5-11(16)13-6-7-15-8-10(12(17)18)14-9-15/h2-5,8-9H,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyYMHYQNSIJKHXKR-UHFFFAOYSA-N
MW249.27 g/mol
LogP0.83
Rot. Bonds6

About 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid

1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid (PubChem CID 107497246) has the molecular formula C12H15N3O3 and a molecular weight of 249.27 g/mol. Its IUPAC name is 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid
PubChem CID107497246
Molecular FormulaC12H15N3O3
Molecular Weight249.27 g/mol
Exact Mass249.11
IUPAC Name1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid
SMILESCC=CC=CC(=O)NCCn1cnc(C(=O)O)c1
InChIInChI=1S/C12H15N3O3/c1-2-3-4-5-11(16)13-6-7-15-8-10(12(17)18)14-9-15/h2-5,8-9H,6-7H2,1H3,(H,13,16)(H,17,18)
InChIKeyYMHYQNSIJKHXKR-UHFFFAOYSA-N
XLogP0.83
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-(2-acetamidoethyl)imidazole-4-carboxylic acid
CID 107496341
1-[2-[[(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496785
1-[2-[[(E)-3-(2-methyl-1,3-thiazol-4-yl)prop-2-enoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496776
1-[2-(propylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107496584
1-[2-[(2,6-dihydroxybenzoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107688299
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-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-[2-[(2-propan-2-ylsulfanylacetyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496633
1-[2-[[methyl(propan-2-yl)carbamoyl]amino]ethyl]imidazole-4-carboxylic acid
CID 107496620
1-[2-[(2-methyl-2-methylsulfonylpropanoyl)amino]ethyl]imidazole-4-carboxylic acid
CID 107496490

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid (CID 107497246) is 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid is CC=CC=CC(=O)NCCn1cnc(C(=O)O)c1.
What is the InChIKey of 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid?
The InChIKey is YMHYQNSIJKHXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O3/c1-2-3-4-5-11(16)13-6-7-15-8-10(12(17)18)14-9-15/h2-5,8-9H,6-7H2,1H3,(H,13,16)(H,17,18).
What are the key properties of 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid?
1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid has a molecular weight of 249.27 g/mol, XLogP of 0.83, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hexa-2,4-dienoylamino)ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107497246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).