1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone

C21H31FN2O — CID 142475084

IUPAC1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(C=C(C)C)CC(C)(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O/c1-16(2)14-20(24-12-10-23(11-13-24)17(3)25)15-21(4,5)18-6-8-19(22)9-7-18/h6-9,14,20H,10-13,15H2,1-5H3
InChIKeyYYOVJTHQZQPCLW-UHFFFAOYSA-N
MW346.49 g/mol
LogP3.99
Rot. Bonds5

About 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone

1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone (PubChem CID 142475084) has the molecular formula C21H31FN2O and a molecular weight of 346.49 g/mol. Its IUPAC name is 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone
PubChem CID142475084
Molecular FormulaC21H31FN2O
Molecular Weight346.49 g/mol
Exact Mass346.24
IUPAC Name1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(C(C=C(C)C)CC(C)(C)c2ccc(F)cc2)CC1
InChIInChI=1S/C21H31FN2O/c1-16(2)14-20(24-12-10-23(11-13-24)17(3)25)15-21(4,5)18-6-8-19(22)9-7-18/h6-9,14,20H,10-13,15H2,1-5H3
InChIKeyYYOVJTHQZQPCLW-UHFFFAOYSA-N
XLogP3.99
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.49
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone 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-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone (CID 142475084) is 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(C(C=C(C)C)CC(C)(C)c2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone?
The InChIKey is YYOVJTHQZQPCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN2O/c1-16(2)14-20(24-12-10-23(11-13-24)17(3)25)15-21(4,5)18-6-8-19(22)9-7-18/h6-9,14,20H,10-13,15H2,1-5H3.
What are the key properties of 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone?
1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone has a molecular weight of 346.49 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[6-(4-fluorophenyl)-2,6-dimethylhept-2-en-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 142475084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).