ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone

C16H28N2O2 — CID 142506753

IUPACethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
SMILESC=C/C(=C\C=C(/C)OC)N1CCN(C(C)=O)CC1.CC
InChIInChI=1S/C14H22N2O2.C2H6/c1-5-14(7-6-12(2)18-4)16-10-8-15(9-11-16)13(3)17;1-2/h5-7H,1,8-11H2,2-4H3;1-2H3/b12-6+,14-7+;
InChIKeyJEDGEHJJCXZUDA-KXTFFIHISA-N
MW280.41 g/mol
LogP2.80
Rot. Bonds4

About ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone

ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone (PubChem CID 142506753) has the molecular formula C16H28N2O2 and a molecular weight of 280.41 g/mol. Its IUPAC name is ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Nameethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
PubChem CID142506753
Molecular FormulaC16H28N2O2
Molecular Weight280.41 g/mol
Exact Mass280.22
IUPAC Nameethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
SMILESC=C/C(=C\C=C(/C)OC)N1CCN(C(C)=O)CC1.CC
InChIInChI=1S/C14H22N2O2.C2H6/c1-5-14(7-6-12(2)18-4)16-10-8-15(9-11-16)13(3)17;1-2/h5-7H,1,8-11H2,2-4H3;1-2H3/b12-6+,14-7+;
InChIKeyJEDGEHJJCXZUDA-KXTFFIHISA-N
XLogP2.80
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[4-(2-Methoxycyclohexa-1,5-dien-1-yl)piperazin-1-yl]ethanone
CID 68211187
1-[4-(5-Methoxyhexa-1,3,5-trien-3-yl)piperazin-1-yl]ethanone
CID 123284533
1-[4-(4-Methoxypenta-2,4-dien-2-yl)piperazin-1-yl]ethanone
CID 123409071
1-(4-Hexa-2,4-dien-3-ylpiperazin-1-yl)ethanone
CID 123429031
1-[4-(5-Ethoxyhexa-2,4-dien-3-yl)piperazin-1-yl]ethanone
CID 124004689
1-[4-[(2Z,4Z,6E)-octa-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
CID 134277667
N-[2-[[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N-methylacetamide
CID 142161971
ethane;1-[4-[(2E,4Z)-hepta-2,4,6-trien-3-yl]piperazin-1-yl]ethanone
CID 142506543
ethane;1-[4-[(2E,4Z)-hexa-2,4-dien-3-yl]piperazin-1-yl]ethanone
CID 144786750
1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
CID 145255320
ethane;1-[4-[(3E)-hexa-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
CID 145255330
ethane;1-[4-[(3E)-6-methylhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone
CID 145341854

Frequently Asked Questions

What is the IUPAC name of ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The IUPAC name of ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone (CID 142506753) is ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The canonical SMILES for ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone is C=C/C(=C\C=C(/C)OC)N1CCN(C(C)=O)CC1.CC.
What is the InChIKey of ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
The InChIKey is JEDGEHJJCXZUDA-KXTFFIHISA-N. The full InChI is InChI=1S/C14H22N2O2.C2H6/c1-5-14(7-6-12(2)18-4)16-10-8-15(9-11-16)13(3)17;1-2/h5-7H,1,8-11H2,2-4H3;1-2H3/b12-6+,14-7+;.
What are the key properties of ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone?
ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone has a molecular weight of 280.41 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[4-[(3E,5E)-6-methoxyhepta-1,3,5-trien-3-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142506753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).