1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one

C11H15N3O — CID 107501445

IUPAC1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cn(CCN)cn1
InChIInChI=1S/C11H15N3O/c1-2-3-4-5-11(15)10-8-14(7-6-12)9-13-10/h8-9H,4-7,12H2,1H3
InChIKeyGMVYQILXKCQTKK-UHFFFAOYSA-N
MW205.26 g/mol
LogP0.83
Rot. Bonds5

About 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one

1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one (PubChem CID 107501445) has the molecular formula C11H15N3O and a molecular weight of 205.26 g/mol. Its IUPAC name is 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one.

Molecular Properties

Compound Name1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one
PubChem CID107501445
Molecular FormulaC11H15N3O
Molecular Weight205.26 g/mol
Exact Mass205.12
IUPAC Name1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one
SMILESCC#CCCC(=O)c1cn(CCN)cn1
InChIInChI=1S/C11H15N3O/c1-2-3-4-5-11(15)10-8-14(7-6-12)9-13-10/h8-9H,4-7,12H2,1H3
InChIKeyGMVYQILXKCQTKK-UHFFFAOYSA-N
XLogP0.83
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

pentyl 1-(2-aminoethyl)imidazole-4-carboxylate
CID 107499310
1-[1-(2-aminoethyl)imidazol-4-yl]-2-cyclopentylethanone
CID 107501388
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2,5-dimethylpyrazol-3-yl)ethanone
CID 107501634
1-[2-(pent-3-ynylcarbamoylamino)ethyl]imidazole-4-carboxylic acid
CID 107498352
1-(2-aminoethyl)-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]imidazole-4-carboxamide
CID 107852911
1-(2-aminoethyl)-N-(3,3-dimethylbutan-2-yl)imidazole-4-carboxamide
CID 107499699
1-(2-aminoethyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]imidazole-4-carboxamide
CID 107865602
1-[1-(2-aminoethyl)imidazol-4-yl]-2-(2-propyl-1,2,4-triazol-3-yl)ethanone
CID 107501507
N-(2-acetamidoethyl)-1-(2-aminoethyl)imidazole-4-carboxamide
CID 107496025
[1-(2-aminoethyl)imidazol-4-yl]-(1-methylpyrazol-4-yl)methanone
CID 107501449
1-(2-aminoethyl)-N-[3-(ethylamino)-3-oxopropyl]imidazole-4-carboxamide
CID 107499654
4-[[1-(2-aminoethyl)imidazole-4-carbonyl]amino]pentanoic acid
CID 107498788

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one?
The IUPAC name of 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one (CID 107501445) is 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one.
What is the SMILES notation for 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one?
The canonical SMILES for 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one is CC#CCCC(=O)c1cn(CCN)cn1.
What is the InChIKey of 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one?
The InChIKey is GMVYQILXKCQTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O/c1-2-3-4-5-11(15)10-8-14(7-6-12)9-13-10/h8-9H,4-7,12H2,1H3.
What are the key properties of 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one?
1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one has a molecular weight of 205.26 g/mol, XLogP of 0.83, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-aminoethyl)imidazol-4-yl]hex-4-yn-1-one is sourced from PubChem (CID 107501445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).