1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride

C16H26Cl2N2 — CID 171281149

IUPAC1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(CC)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-3-5-16(18-12-10-17-11-13-18)15-8-6-14(4-2)7-9-15;;/h3,6-9,16-17H,1,4-5,10-13H2,2H3;2*1H/t16-;;/m0../s1
InChIKeyJPDYSWLFHWLZLS-SQKCAUCHSA-N
MW317.30 g/mol
LogP3.62
Rot. Bonds5

About 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171281149) has the molecular formula C16H26Cl2N2 and a molecular weight of 317.30 g/mol. Its IUPAC name is 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171281149
Molecular FormulaC16H26Cl2N2
Molecular Weight317.30 g/mol
Exact Mass316.15
IUPAC Name1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1ccc(CC)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H24N2.2ClH/c1-3-5-16(18-12-10-17-11-13-18)15-8-6-14(4-2)7-9-15;;/h3,6-9,16-17H,1,4-5,10-13H2,2H3;2*1H/t16-;;/m0../s1
InChIKeyJPDYSWLFHWLZLS-SQKCAUCHSA-N
XLogP3.62
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.30
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-ethylphenyl)but-3-enyl]piperazine
CID 171293770
1-[(1R)-1-(4-methylphenyl)but-3-enyl]piperazine
CID 171294160
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171170883
1-[(1S)-1-(4-ethylphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171180890
1-[(1R)-1-(4-ethylphenyl)-4,4,4-trifluorobutyl]piperazine;dihydrochloride
CID 171303945
1-[(1R)-1-(4-ethylphenyl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303944
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride
CID 171167114
[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride
CID 171292898
1-[(1S)-1-(3-fluoro-4-methylphenyl)but-3-enyl]piperazine;hydrochloride
CID 171164286
1-[(1R)-1-(3,4-dichlorophenyl)but-3-enyl]piperazine
CID 171287548
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171282357
6-[(1S)-1-piperazin-1-ylbut-3-enyl]-1H-indole;dihydrochloride
CID 171277858

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride (CID 171281149) is 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1ccc(CC)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is JPDYSWLFHWLZLS-SQKCAUCHSA-N. The full InChI is InChI=1S/C16H24N2.2ClH/c1-3-5-16(18-12-10-17-11-13-18)15-8-6-14(4-2)7-9-15;;/h3,6-9,16-17H,1,4-5,10-13H2,2H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 317.30 g/mol, XLogP of 3.62, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171281149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).