2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one

C17H26N2O — CID 10221189

IUPAC2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCN1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C17H26N2O/c1-2-3-4-8-11-18-12-14-19(15-13-18)16-9-6-5-7-10-17(16)20/h5-7,9-10H,2-4,8,11-15H2,1H3
InChIKeyKQZHBECFZNJZKP-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.75
Rot. Bonds6

About 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one

2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one (PubChem CID 10221189) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
PubChem CID10221189
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one
SMILESCCCCCCN1CCN(c2cccccc2=O)CC1
InChIInChI=1S/C17H26N2O/c1-2-3-4-8-11-18-12-14-19(15-13-18)16-9-6-5-7-10-17(16)20/h5-7,9-10H,2-4,8,11-15H2,1H3
InChIKeyKQZHBECFZNJZKP-UHFFFAOYSA-N
XLogP2.75
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one?
The IUPAC name of 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one (CID 10221189) is 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one.
What is the SMILES notation for 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one?
The canonical SMILES for 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one is CCCCCCN1CCN(c2cccccc2=O)CC1.
What is the InChIKey of 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one?
The InChIKey is KQZHBECFZNJZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-2-3-4-8-11-18-12-14-19(15-13-18)16-9-6-5-7-10-17(16)20/h5-7,9-10H,2-4,8,11-15H2,1H3.
What are the key properties of 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one?
2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one has a molecular weight of 274.41 g/mol, XLogP of 2.75, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hexylpiperazin-1-yl)cyclohepta-2,4,6-trien-1-one is sourced from PubChem (CID 10221189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).