1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride

C16H23Cl3N2O2 — CID 171283462

IUPAC1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21ClN2O2.2ClH/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-15-16(10-13(12)17)21-11-20-15;;/h2,9-10,14,18H,1,3-8,11H2;2*1H/t14-;;/m0../s1
InChIKeyKPUJUADLMAEMTP-UTLKBRERSA-N
MW381.73 g/mol
LogP3.82
Rot. Bonds5

About 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride

1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride (PubChem CID 171283462) has the molecular formula C16H23Cl3N2O2 and a molecular weight of 381.73 g/mol. Its IUPAC name is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride
PubChem CID171283462
Molecular FormulaC16H23Cl3N2O2
Molecular Weight381.73 g/mol
Exact Mass380.08
IUPAC Name1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride
SMILESC=CCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H21ClN2O2.2ClH/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-15-16(10-13(12)17)21-11-20-15;;/h2,9-10,14,18H,1,3-8,11H2;2*1H/t14-;;/m0../s1
InChIKeyKPUJUADLMAEMTP-UTLKBRERSA-N
XLogP3.82
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 53.82
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-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pentyl]piperazine
CID 171309691
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)hexyl]piperazine
CID 171309693
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;dihydrochloride
CID 171303148
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3,3-trifluoropropyl]piperazine;hydrochloride
CID 171172820
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine
CID 171177911
(3R)-3-(6-chloro-1,3-benzodioxol-5-yl)-3-piperazin-1-ylpropanenitrile
CID 171307150
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-en-1-amine;hydrochloride
CID 171215162
1-[(1S)-1-(5-chloro-2-fluorophenyl)pent-4-enyl]piperazine
CID 171275471
1-[(1S)-1-(2,5-difluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171277062
1-[(1R)-1-(2,6-dichlorophenyl)pent-4-enyl]piperazine
CID 171284992
1-[(1R)-1-(2-chloro-3-pyridinyl)pent-4-enyl]piperazine;dihydrochloride
CID 171285782

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride (CID 171283462) is 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride is C=CCC[C@@H](c1cc2c(cc1Cl)OCO2)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride?
The InChIKey is KPUJUADLMAEMTP-UTLKBRERSA-N. The full InChI is InChI=1S/C16H21ClN2O2.2ClH/c1-2-3-4-14(19-7-5-18-6-8-19)12-9-15-16(10-13(12)17)21-11-20-15;;/h2,9-10,14,18H,1,3-8,11H2;2*1H/t14-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride has a molecular weight of 381.73 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(6-chloro-1,3-benzodioxol-5-yl)pent-4-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171283462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).