1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone

C12H18N2O — CID 145255320

IUPAC1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
SMILESC=C/C=C(\C=C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H18N2O/c1-4-6-12(5-2)14-9-7-13(8-10-14)11(3)15/h4-6H,1-2,7-10H2,3H3/b12-6+
InChIKeyGCJORXMVKFVASD-WUXMJOGZSA-N
MW206.29 g/mol
LogP1.41
Rot. Bonds3

About 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone

1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone (PubChem CID 145255320) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
PubChem CID145255320
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
SMILESC=C/C=C(\C=C)N1CCN(C(C)=O)CC1
InChIInChI=1S/C12H18N2O/c1-4-6-12(5-2)14-9-7-13(8-10-14)11(3)15/h4-6H,1-2,7-10H2,3H3/b12-6+
InChIKeyGCJORXMVKFVASD-WUXMJOGZSA-N
XLogP1.41
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

rel-(+)-(2E,4E)-1-((2R,5S)-2,4,5-Trimethyl-1-piperazinyl)-2,4-hexadien-1-one
CID 15939563
Piperazine, 1-acetyl-4-(2-propenyl)-
CID 17147468
1-[4-(dimethylamino)-2H-pyridin-1-yl]ethanone
CID 91235568
1-[4-(5-Fluorohexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
CID 123929687
1-[4-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperazin-1-yl]propan-1-one
CID 143834913
1-[4-[(3E,5E)-6-fluorohexa-1,3,5-trien-3-yl]piperazin-1-yl]butan-1-one
CID 155393144
1-[(2e,4e)-2,4-Hexadienoyl]-2,4,5-trimethylpiperazine
CID 20846902
Nigragilline
CID 6442375
4-[(3E,5E)-6-fluorohepta-1,3,5-trien-4-yl]piperazine-1-carbaldehyde
CID 155749526
1-[4-[(1Z,3E,5Z)-1-fluorohepta-1,3,5-trien-4-yl]piperazin-1-yl]ethanone
CID 155749593
1-(4-Acetyl-7-methyl-5-methylidene-2,3-dihydro-1,4-diazepin-1-yl)ethanone
CID 311927
1-(4-Prop-1-en-2-ylpiperazin-1-yl)ethanone
CID 20829761

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone (CID 145255320) is 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone is C=C/C=C(\C=C)N1CCN(C(C)=O)CC1.
What is the InChIKey of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The InChIKey is GCJORXMVKFVASD-WUXMJOGZSA-N. The full InChI is InChI=1S/C12H18N2O/c1-4-6-12(5-2)14-9-7-13(8-10-14)11(3)15/h4-6H,1-2,7-10H2,3H3/b12-6+.
What are the key properties of 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone has a molecular weight of 206.29 g/mol, XLogP of 1.41, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 145255320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).