1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone

C13H22N2O — CID 123869836

IUPAC1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone
SMILESCC=CC(=CCC)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H22N2O/c1-4-6-13(7-5-2)15-10-8-14(9-11-15)12(3)16/h4,6-7H,5,8-11H2,1-3H3
InChIKeyICPYUZWNCBZUKZ-UHFFFAOYSA-N
MW222.33 g/mol
LogP2.02
Rot. Bonds3

About 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone

1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone (PubChem CID 123869836) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone
PubChem CID123869836
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone
SMILESCC=CC(=CCC)N1CCN(C(C)=O)CC1
InChIInChI=1S/C13H22N2O/c1-4-6-13(7-5-2)15-10-8-14(9-11-15)12(3)16/h4,6-7H,5,8-11H2,1-3H3
InChIKeyICPYUZWNCBZUKZ-UHFFFAOYSA-N
XLogP2.02
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone (CID 123869836) is 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone is CC=CC(=CCC)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone?
The InChIKey is ICPYUZWNCBZUKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-6-13(7-5-2)15-10-8-14(9-11-15)12(3)16/h4,6-7H,5,8-11H2,1-3H3.
What are the key properties of 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone?
1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone has a molecular weight of 222.33 g/mol, XLogP of 2.02, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hepta-2,4-dien-4-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 123869836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).