1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine

C17H26N2O — CID 129046160

IUPAC1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine
SMILESC/C=C(/C)CCOC1=CC(N2CCNCC2)=CCC=C1
InChIInChI=1S/C17H26N2O/c1-3-15(2)8-13-20-17-7-5-4-6-16(14-17)19-11-9-18-10-12-19/h3,5-7,14,18H,4,8-13H2,1-2H3/b15-3-
InChIKeyCSPHPEILTNNWCD-CQPUUCJISA-N
MW274.41 g/mol
LogP2.99
Rot. Bonds5

About 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine

1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine (PubChem CID 129046160) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine.

Molecular Properties

Compound Name1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine
PubChem CID129046160
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine
SMILESC/C=C(/C)CCOC1=CC(N2CCNCC2)=CCC=C1
InChIInChI=1S/C17H26N2O/c1-3-15(2)8-13-20-17-7-5-4-6-16(14-17)19-11-9-18-10-12-19/h3,5-7,14,18H,4,8-13H2,1-2H3/b15-3-
InChIKeyCSPHPEILTNNWCD-CQPUUCJISA-N
XLogP2.99
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine?
The IUPAC name of 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine (CID 129046160) is 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine.
What is the SMILES notation for 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine?
The canonical SMILES for 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine is C/C=C(/C)CCOC1=CC(N2CCNCC2)=CCC=C1.
What is the InChIKey of 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine?
The InChIKey is CSPHPEILTNNWCD-CQPUUCJISA-N. The full InChI is InChI=1S/C17H26N2O/c1-3-15(2)8-13-20-17-7-5-4-6-16(14-17)19-11-9-18-10-12-19/h3,5-7,14,18H,4,8-13H2,1-2H3/b15-3-.
What are the key properties of 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine?
1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine has a molecular weight of 274.41 g/mol, XLogP of 2.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[(Z)-3-methylpent-3-enoxy]cyclohepta-1,4,6-trien-1-yl]piperazine is sourced from PubChem (CID 129046160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).