3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one

C13H20N4O — CID 91426322

IUPAC3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one
SMILESCC#CCN1C(=O)C=NC1(CC)N1CCNCC1
InChIInChI=1S/C13H20N4O/c1-3-5-8-17-12(18)11-15-13(17,4-2)16-9-6-14-7-10-16/h11,14H,4,6-10H2,1-2H3
InChIKeyAHEKMTBVXKVWNZ-UHFFFAOYSA-N
MW248.33 g/mol
LogP-0.11
Rot. Bonds3

About 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one

3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one (PubChem CID 91426322) has the molecular formula C13H20N4O and a molecular weight of 248.33 g/mol. Its IUPAC name is 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one.

Molecular Properties

Compound Name3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one
PubChem CID91426322
Molecular FormulaC13H20N4O
Molecular Weight248.33 g/mol
Exact Mass248.16
IUPAC Name3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one
SMILESCC#CCN1C(=O)C=NC1(CC)N1CCNCC1
InChIInChI=1S/C13H20N4O/c1-3-5-8-17-12(18)11-15-13(17,4-2)16-9-6-14-7-10-16/h11,14H,4,6-10H2,1-2H3
InChIKeyAHEKMTBVXKVWNZ-UHFFFAOYSA-N
XLogP-0.11
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 5-0.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one
CID 91438911
1-[4-(5-Methyl-1,2,5,6-tetrahydropyrimidin-2-yl)piperazin-1-yl]ethanone
CID 130244789

Frequently Asked Questions

What is the IUPAC name of 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one?
The IUPAC name of 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one (CID 91426322) is 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one.
What is the SMILES notation for 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one?
The canonical SMILES for 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one is CC#CCN1C(=O)C=NC1(CC)N1CCNCC1.
What is the InChIKey of 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one?
The InChIKey is AHEKMTBVXKVWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O/c1-3-5-8-17-12(18)11-15-13(17,4-2)16-9-6-14-7-10-16/h11,14H,4,6-10H2,1-2H3.
What are the key properties of 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one?
3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one has a molecular weight of 248.33 g/mol, XLogP of -0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one is sourced from PubChem (CID 91426322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).