1-(4-pent-4-ynylpiperazin-1-yl)ethanone

C11H18N2O — CID 115872696

IUPAC1-(4-pent-4-ynylpiperazin-1-yl)ethanone
SMILESC#CCCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h1H,4-10H2,2H3
InChIKeyKHEODZZDVYNGMR-UHFFFAOYSA-N
MW194.28 g/mol
LogP0.56
Rot. Bonds3

About 1-(4-pent-4-ynylpiperazin-1-yl)ethanone

1-(4-pent-4-ynylpiperazin-1-yl)ethanone (PubChem CID 115872696) has the molecular formula C11H18N2O and a molecular weight of 194.28 g/mol. Its IUPAC name is 1-(4-pent-4-ynylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-pent-4-ynylpiperazin-1-yl)ethanone
PubChem CID115872696
Molecular FormulaC11H18N2O
Molecular Weight194.28 g/mol
Exact Mass194.14
IUPAC Name1-(4-pent-4-ynylpiperazin-1-yl)ethanone
SMILESC#CCCCN1CCN(C(C)=O)CC1
InChIInChI=1S/C11H18N2O/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h1H,4-10H2,2H3
InChIKeyKHEODZZDVYNGMR-UHFFFAOYSA-N
XLogP0.56
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.28
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-4-pent-4-ynylpiperazine
CID 23446116
1-pent-4-ynylpyrrolidine
CID 82363312
2-(4-hex-5-ynylpiperazin-1-yl)acetaldehyde;methanol
CID 176954240
4-(4-acetylpiperazin-1-yl)butanoic acid
CID 20992242
1-pent-4-ynyl-4-propan-2-ylpiperazine
CID 90177034
4-(4-acetylpiperazin-1-yl)butanoyl chloride
CID 39255372
N,N-dimethyl-2-(4-pent-4-ynylpiperazin-1-yl)ethanamine
CID 115872596
1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 4739629
1-(4-prop-2-ynyl-1,4-diazepan-1-yl)ethanone
CID 60699723
ethane;1-[4-(5-methylhexyl)piperazin-1-yl]ethanone
CID 169214701
ethane;1-[4-[2-(4-methylpiperazin-1-yl)ethyl]piperazin-1-yl]ethanone
CID 178104636
6-(4-acetyl-1,4-diazepan-1-yl)hexan-2-one
CID 55003112

Frequently Asked Questions

What is the IUPAC name of 1-(4-pent-4-ynylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-pent-4-ynylpiperazin-1-yl)ethanone (CID 115872696) is 1-(4-pent-4-ynylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-pent-4-ynylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-pent-4-ynylpiperazin-1-yl)ethanone is C#CCCCN1CCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-pent-4-ynylpiperazin-1-yl)ethanone?
The InChIKey is KHEODZZDVYNGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O/c1-3-4-5-6-12-7-9-13(10-8-12)11(2)14/h1H,4-10H2,2H3.
What are the key properties of 1-(4-pent-4-ynylpiperazin-1-yl)ethanone?
1-(4-pent-4-ynylpiperazin-1-yl)ethanone has a molecular weight of 194.28 g/mol, XLogP of 0.56, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-pent-4-ynylpiperazin-1-yl)ethanone is sourced from PubChem (CID 115872696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).