1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one

C11H16N4O — CID 91438911

IUPAC1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one
SMILESCC#CCN1C(=O)CN=C1N1CCNCC1
InChIInChI=1S/C11H16N4O/c1-2-3-6-15-10(16)9-13-11(15)14-7-4-12-5-8-14/h12H,4-9H2,1H3
InChIKeyXIFCUXSFNDNRKJ-UHFFFAOYSA-N
MW220.28 g/mol
LogP-0.89
Rot. Bonds1

About 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one

1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one (PubChem CID 91438911) has the molecular formula C11H16N4O and a molecular weight of 220.28 g/mol. Its IUPAC name is 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one.

Molecular Properties

Compound Name1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one
PubChem CID91438911
Molecular FormulaC11H16N4O
Molecular Weight220.28 g/mol
Exact Mass220.13
IUPAC Name1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one
SMILESCC#CCN1C(=O)CN=C1N1CCNCC1
InChIInChI=1S/C11H16N4O/c1-2-3-6-15-10(16)9-13-11(15)14-7-4-12-5-8-14/h12H,4-9H2,1H3
InChIKeyXIFCUXSFNDNRKJ-UHFFFAOYSA-N
XLogP-0.89
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.28
LogP ≤ 5-0.89
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

1-[2-(4-Acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474323
4-acetyl-N-ethyl-N'-(3,3,3-trifluoropropyl)piperazine-1-carboximidamide
CID 111546957
1-[4-(1,4,5,6-Tetrahydropyrimidin-2-yl)piperazin-1-yl]ethanone
CID 20715743
1-[4-(4,5-dihydro-1H-imidazol-2-yl)piperazin-1-yl]ethanone
CID 90791666
3-But-2-ynyl-2-ethyl-2-piperazin-1-ylimidazol-4-one
CID 91426322
1-but-2-ynyl-4-methyl-2-piperazin-1-yl-4H-imidazol-5-one
CID 91609963
2-(4-Methylpiperazin-1-yl)-1,4-dihydroimidazol-5-one
CID 118616873
2-(4-Ethylpiperazin-1-yl)-1,4-dihydroimidazol-5-one
CID 118617349
N-(C-piperazin-1-yl-N-propylcarbonimidoyl)propanamide
CID 122608808
3-oxo-N'-propylpiperazine-1-carboximidamide
CID 62359556
3-oxo-N'-propan-2-ylpiperazine-1-carboximidamide
CID 62359557
N'-tert-butyl-3-oxopiperazine-1-carboximidamide
CID 62359559

Frequently Asked Questions

What is the IUPAC name of 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one?
The IUPAC name of 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one (CID 91438911) is 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one.
What is the SMILES notation for 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one?
The canonical SMILES for 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one is CC#CCN1C(=O)CN=C1N1CCNCC1.
What is the InChIKey of 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one?
The InChIKey is XIFCUXSFNDNRKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O/c1-2-3-6-15-10(16)9-13-11(15)14-7-4-12-5-8-14/h12H,4-9H2,1H3.
What are the key properties of 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one?
1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one has a molecular weight of 220.28 g/mol, XLogP of -0.89, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-but-2-ynyl-2-piperazin-1-yl-4H-imidazol-5-one is sourced from PubChem (CID 91438911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).