1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine

C13H22N2O — CID 142202925

IUPAC1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine
SMILESC/C=C(\C=C/C(=C\C)N1CCNCC1)OC
InChIInChI=1S/C13H22N2O/c1-4-12(6-7-13(5-2)16-3)15-10-8-14-9-11-15/h4-7,14H,8-11H2,1-3H3/b7-6-,12-4+,13-5+
InChIKeyIKNVLQWPJBEXOO-BCJOVZFRSA-N
MW222.33 g/mol
LogP1.90
Rot. Bonds4

About 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine

1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine (PubChem CID 142202925) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine.

Molecular Properties

Compound Name1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine
PubChem CID142202925
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine
SMILESC/C=C(\C=C/C(=C\C)N1CCNCC1)OC
InChIInChI=1S/C13H22N2O/c1-4-12(6-7-13(5-2)16-3)15-10-8-14-9-11-15/h4-7,14H,8-11H2,1-3H3/b7-6-,12-4+,13-5+
InChIKeyIKNVLQWPJBEXOO-BCJOVZFRSA-N
XLogP1.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-[(3Z)-5-(trifluoromethoxy)hexa-1,3,5-trien-2-yl]piperazine
CID 145096196
(2Z,4Z)-6-(difluoromethoxy)-2-N-[2-(dimethylamino)ethyl]-2-N,3-N-dimethylhepta-2,4,6-triene-2,3-diamine
CID 146561503
1-[(2E,4Z)-6-(trifluoromethoxy)hepta-2,4,6-trien-3-yl]piperazine
CID 155274268
1-(2H-pyran-5-yl)piperazine
CID 22461532
4-N,5-N-dipropyl-2H-pyran-4,5-diamine
CID 23374279
1-(2-Methoxybenzene-5-id-1-yl)-4-methylpiperazine;yttrium
CID 58594655
1-methylpiperazine;2H-pyran-4-amine
CID 68550599
1-(5-Methoxyhexa-2,4-dien-3-yl)piperazine
CID 91072400
N'-(5-methoxyhexa-1,3,5-trien-2-yl)-N,N'-dimethylethane-1,2-diamine
CID 123324320
1-(4-Methoxyhexa-2,4-dien-3-yl)piperazine
CID 123867482
1-(5-Methoxyhexa-1,3,5-trien-3-yl)piperazine
CID 123992968
N'-[(3Z)-5-methoxyhexa-1,3,5-trien-2-yl]-N,N'-dimethylethane-1,2-diamine
CID 129055643

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine?
The IUPAC name of 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine (CID 142202925) is 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine.
What is the SMILES notation for 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine?
The canonical SMILES for 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine is C/C=C(\C=C/C(=C\C)N1CCNCC1)OC.
What is the InChIKey of 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine?
The InChIKey is IKNVLQWPJBEXOO-BCJOVZFRSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-12(6-7-13(5-2)16-3)15-10-8-14-9-11-15/h4-7,14H,8-11H2,1-3H3/b7-6-,12-4+,13-5+.
What are the key properties of 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine?
1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine has a molecular weight of 222.33 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,4Z,6E)-6-methoxyocta-2,4,6-trien-3-yl]piperazine is sourced from PubChem (CID 142202925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).