3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one

C16H26N2O — CID 70477262

IUPAC3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCN1CCN(C2=CC(=O)CC=C2)CC1
InChIInChI=1S/C16H26N2O/c1-2-3-4-5-9-17-10-12-18(13-11-17)15-7-6-8-16(19)14-15/h6-7,14H,2-5,8-13H2,1H3
InChIKeyOSAPCCJQOUJEIS-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.60
Rot. Bonds6

About 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one

3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one (PubChem CID 70477262) has the molecular formula C16H26N2O and a molecular weight of 262.40 g/mol. Its IUPAC name is 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one
PubChem CID70477262
Molecular FormulaC16H26N2O
Molecular Weight262.40 g/mol
Exact Mass262.20
IUPAC Name3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one
SMILESCCCCCCN1CCN(C2=CC(=O)CC=C2)CC1
InChIInChI=1S/C16H26N2O/c1-2-3-4-5-9-17-10-12-18(13-11-17)15-7-6-8-16(19)14-15/h6-7,14H,2-5,8-13H2,1H3
InChIKeyOSAPCCJQOUJEIS-UHFFFAOYSA-N
XLogP2.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(3-Oxocyclohex-1-enyl)piperazinyl]cyclohex-2-en-1-one
CID 658450
3-(4,4-Dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one iodide
CID 11045952
3-(4-Methylpiperazin-1-yl)cyclohex-2-en-1-one
CID 10888817
1-(4-methyl-7,8,9,9a-tetrahydro-6H-quinolizin-3-yl)ethanone
CID 135038619
3-(4,4-Dimethylpiperazin-4-ium-1-yl)cyclohex-2-en-1-one
CID 11045953
2-(4-Hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
CID 10221189
1-Hexyl-4-(3-Ketophenyl)-piperazine Dihydrochloride
CID 20279260
1,7-ditert-butyl-3,8-dihydro-2H-1,7-naphthyridin-4-one
CID 20773088
3-(4-Hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one;dihydrochloride
CID 70477261
3-(4-Tert-butylpiperazin-1-yl)cyclohex-2-en-1-one
CID 89949594
1-Cyclohexa-1,5-dien-1-ylethanone;ethane;propane;1-prop-1-en-2-ylpiperidine
CID 143089571
3-(4-Ethylpiperazin-1-yl)cyclohex-2-en-1-one
CID 144883352

Frequently Asked Questions

What is the IUPAC name of 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one (CID 70477262) is 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one is CCCCCCN1CCN(C2=CC(=O)CC=C2)CC1.
What is the InChIKey of 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one?
The InChIKey is OSAPCCJQOUJEIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O/c1-2-3-4-5-9-17-10-12-18(13-11-17)15-7-6-8-16(19)14-15/h6-7,14H,2-5,8-13H2,1H3.
What are the key properties of 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one?
3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one has a molecular weight of 262.40 g/mol, XLogP of 2.60, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hexylpiperazin-1-yl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 70477262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).