1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine

C13H22N2O — CID 142202931

IUPAC1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine
SMILESC=C/C(=C\C/C=C(\C)N1CCNCC1)OC
InChIInChI=1S/C13H22N2O/c1-4-13(16-3)7-5-6-12(2)15-10-8-14-9-11-15/h4,6-7,14H,1,5,8-11H2,2-3H3/b12-6+,13-7+
InChIKeyPGLUKXGEMVXAGR-PWHKKFIBSA-N
MW222.33 g/mol
LogP1.90
Rot. Bonds5

About 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine

1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine (PubChem CID 142202931) has the molecular formula C13H22N2O and a molecular weight of 222.33 g/mol. Its IUPAC name is 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine.

Molecular Properties

Compound Name1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine
PubChem CID142202931
Molecular FormulaC13H22N2O
Molecular Weight222.33 g/mol
Exact Mass222.17
IUPAC Name1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine
SMILESC=C/C(=C\C/C=C(\C)N1CCNCC1)OC
InChIInChI=1S/C13H22N2O/c1-4-13(16-3)7-5-6-12(2)15-10-8-14-9-11-15/h4,6-7,14H,1,5,8-11H2,2-3H3/b12-6+,13-7+
InChIKeyPGLUKXGEMVXAGR-PWHKKFIBSA-N
XLogP1.90
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
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-methylpiperazine;2H-pyran-4-amine
CID 68550599
1-(3-Methoxycyclohexa-1,5-dien-1-yl)piperazine
CID 70289090
1-(2-Ethoxycyclohexa-1,3-dien-1-yl)piperazine
CID 70790710
1-(3-Methoxycyclohexa-2,4-dien-1-yl)piperazine
CID 89793124
1-(5-Methoxyhexa-2,4-dien-3-yl)piperazine
CID 91072400
1-(5-Methoxyhexa-1,3,5-trien-3-yl)piperazine
CID 123992968
1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine
CID 129046160
N'-(2-methoxycyclohexa-1,3-dien-1-yl)-N,N'-dimethylethane-1,2-diamine
CID 130281454
3-Methoxycyclohepta-1,3,5-triene;1-methylpiperazine
CID 141775181
1-[(2Z,4Z)-3-methoxyhepta-2,4,6-trien-2-yl]piperazine
CID 141788352
1-(5-Methoxycyclohepta-1,4,6-trien-1-yl)-4-methylpiperazine
CID 141952227
1-(4-Methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 142202921

Frequently Asked Questions

What is the IUPAC name of 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine?
The IUPAC name of 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine (CID 142202931) is 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine.
What is the SMILES notation for 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine?
The canonical SMILES for 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine is C=C/C(=C\C/C=C(\C)N1CCNCC1)OC.
What is the InChIKey of 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine?
The InChIKey is PGLUKXGEMVXAGR-PWHKKFIBSA-N. The full InChI is InChI=1S/C13H22N2O/c1-4-13(16-3)7-5-6-12(2)15-10-8-14-9-11-15/h4,6-7,14H,1,5,8-11H2,2-3H3/b12-6+,13-7+.
What are the key properties of 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine?
1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine has a molecular weight of 222.33 g/mol, XLogP of 1.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2E,5E)-6-methoxyocta-2,5,7-trien-2-yl]piperazine is sourced from PubChem (CID 142202931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).