1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine

C15H23ClN2O — CID 143061915

IUPAC1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine
SMILESCCCCOC1=CC(N2CCNCC2)=CC=C(Cl)C1
InChIInChI=1S/C15H23ClN2O/c1-2-3-10-19-15-11-13(16)4-5-14(12-15)18-8-6-17-7-9-18/h4-5,12,17H,2-3,6-11H2,1H3
InChIKeyWHITUVWPLRZUHX-UHFFFAOYSA-N
MW282.81 g/mol
LogP3.00
Rot. Bonds5

About 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine

1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine (PubChem CID 143061915) has the molecular formula C15H23ClN2O and a molecular weight of 282.81 g/mol. Its IUPAC name is 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine.

Molecular Properties

Compound Name1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine
PubChem CID143061915
Molecular FormulaC15H23ClN2O
Molecular Weight282.81 g/mol
Exact Mass282.15
IUPAC Name1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine
SMILESCCCCOC1=CC(N2CCNCC2)=CC=C(Cl)C1
InChIInChI=1S/C15H23ClN2O/c1-2-3-10-19-15-11-13(16)4-5-14(12-15)18-8-6-17-7-9-18/h4-5,12,17H,2-3,6-11H2,1H3
InChIKeyWHITUVWPLRZUHX-UHFFFAOYSA-N
XLogP3.00
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.81
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(4-Methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 142202921
1-(4-Chloro-2-methoxycyclohepta-1,3,6-trien-1-yl)piperazine
CID 143061464
1-(5-Chloro-4-methoxycyclohepta-1,4,6-trien-1-yl)piperazine
CID 143061904

Frequently Asked Questions

What is the IUPAC name of 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine?
The IUPAC name of 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine (CID 143061915) is 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine.
What is the SMILES notation for 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine?
The canonical SMILES for 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine is CCCCOC1=CC(N2CCNCC2)=CC=C(Cl)C1.
What is the InChIKey of 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine?
The InChIKey is WHITUVWPLRZUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23ClN2O/c1-2-3-10-19-15-11-13(16)4-5-14(12-15)18-8-6-17-7-9-18/h4-5,12,17H,2-3,6-11H2,1H3.
What are the key properties of 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine?
1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine has a molecular weight of 282.81 g/mol, XLogP of 3.00, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-butoxy-4-chlorocyclohepta-1,3,6-trien-1-yl)piperazine is sourced from PubChem (CID 143061915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).