1-hepta-1,3,5-trien-2-ylpiperazine

C11H18N2 — CID 90763085

IUPAC1-hepta-1,3,5-trien-2-ylpiperazine
SMILESC=C(C=CC=CC)N1CCNCC1
InChIInChI=1S/C11H18N2/c1-3-4-5-6-11(2)13-9-7-12-8-10-13/h3-6,12H,2,7-10H2,1H3
InChIKeyAQKKZEQNPAVBJO-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.54
Rot. Bonds3

About 1-hepta-1,3,5-trien-2-ylpiperazine

1-hepta-1,3,5-trien-2-ylpiperazine (PubChem CID 90763085) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 1-hepta-1,3,5-trien-2-ylpiperazine.

Molecular Properties

Compound Name1-hepta-1,3,5-trien-2-ylpiperazine
PubChem CID90763085
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name1-hepta-1,3,5-trien-2-ylpiperazine
SMILESC=C(C=CC=CC)N1CCNCC1
InChIInChI=1S/C11H18N2/c1-3-4-5-6-11(2)13-9-7-12-8-10-13/h3-6,12H,2,7-10H2,1H3
InChIKeyAQKKZEQNPAVBJO-UHFFFAOYSA-N
XLogP1.54
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-hepta-1,3,5-trien-2-ylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-hepta-1,3,5-trien-2-ylpiperazine?
The IUPAC name of 1-hepta-1,3,5-trien-2-ylpiperazine (CID 90763085) is 1-hepta-1,3,5-trien-2-ylpiperazine.
What is the SMILES notation for 1-hepta-1,3,5-trien-2-ylpiperazine?
The canonical SMILES for 1-hepta-1,3,5-trien-2-ylpiperazine is C=C(C=CC=CC)N1CCNCC1.
What is the InChIKey of 1-hepta-1,3,5-trien-2-ylpiperazine?
The InChIKey is AQKKZEQNPAVBJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-3-4-5-6-11(2)13-9-7-12-8-10-13/h3-6,12H,2,7-10H2,1H3.
What are the key properties of 1-hepta-1,3,5-trien-2-ylpiperazine?
1-hepta-1,3,5-trien-2-ylpiperazine has a molecular weight of 178.28 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hepta-1,3,5-trien-2-ylpiperazine is sourced from PubChem (CID 90763085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).