1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C16H24Cl2N2O2 — CID 171294860

IUPAC1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1cccc2c1OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22N2O2.2ClH/c1-12(2)10-14(18-8-6-17-7-9-18)13-4-3-5-15-16(13)20-11-19-15;;/h3-5,14,17H,1,6-11H2,2H3;2*1H/t14-;;/m1../s1
InChIKeyDDBHSJAUUKZULO-FMOMHUKBSA-N
MW347.29 g/mol
LogP3.17
Rot. Bonds4

About 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171294860) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171294860
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1cccc2c1OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22N2O2.2ClH/c1-12(2)10-14(18-8-6-17-7-9-18)13-4-3-5-15-16(13)20-11-19-15;;/h3-5,14,17H,1,6-11H2,2H3;2*1H/t14-;;/m1../s1
InChIKeyDDBHSJAUUKZULO-FMOMHUKBSA-N
XLogP3.17
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171294832
1-[(1R)-1-(1,3-benzodioxol-4-yl)butyl]piperazine;dihydrochloride
CID 171294850
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171170112
1-[(1S)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171164746
1-[(1S)-1-(2,2-difluoro-1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine
CID 171279294
1-[(1R)-1-(2,3-dimethylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171288458
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171294856
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171190601
1-[(1R)-1-(2-bromo-3-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171289876
(3S)-3-(1,3-benzodioxol-4-yl)-2,2-difluoro-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171176183
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171294860) is 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@H](c1cccc2c1OCO2)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is DDBHSJAUUKZULO-FMOMHUKBSA-N. The full InChI is InChI=1S/C16H22N2O2.2ClH/c1-12(2)10-14(18-8-6-17-7-9-18)13-4-3-5-15-16(13)20-11-19-15;;/h3-5,14,17H,1,6-11H2,2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 347.29 g/mol, XLogP of 3.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(1,3-benzodioxol-4-yl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).