1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride

C16H24Cl2N2O2 — CID 171282218

IUPAC1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1cc2c(c([C@H](C3CCC3)N3CCNCC3)c1)OCO2
InChIInChI=1S/C16H22N2O2.2ClH/c1-3-12(4-1)15(18-9-7-17-8-10-18)13-5-2-6-14-16(13)20-11-19-14;;/h2,5-6,12,15,17H,1,3-4,7-11H2;2*1H/t15-;;/m0../s1
InChIKeyYOJFQHXIGMACHZ-CKUXDGONSA-N
MW347.29 g/mol
LogP3.01
Rot. Bonds3

About 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride

1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride (PubChem CID 171282218) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
PubChem CID171282218
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
SMILESCl.Cl.c1cc2c(c([C@H](C3CCC3)N3CCNCC3)c1)OCO2
InChIInChI=1S/C16H22N2O2.2ClH/c1-3-12(4-1)15(18-9-7-17-8-10-18)13-5-2-6-14-16(13)20-11-19-14;;/h2,5-6,12,15,17H,1,3-4,7-11H2;2*1H/t15-;;/m0../s1
InChIKeyYOJFQHXIGMACHZ-CKUXDGONSA-N
XLogP3.01
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
CID 171282219
1-[(S)-cyclobutyl-(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]piperazine
CID 171180088
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171296062
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171294856
1-[(1S)-1-(1,3-benzodioxol-4-yl)-2-fluoroethyl]piperazine;dihydrochloride
CID 171294832
1-[(1S)-1-(1,3-benzodioxol-4-yl)propyl]piperazine;dihydrochloride
CID 171282206
1-[(1R)-1-(1,3-benzodioxol-4-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171282209
1-[(R)-cyclobutyl-(2,3-difluorophenyl)methyl]piperazine;hydrochloride
CID 171175923
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
3-[(R)-cyclobutyl(piperazin-1-yl)methyl]benzene-1,2-diol
CID 171287317
1-[(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171170112
1-[(1R)-1-(1,3-benzodioxol-4-yl)butyl]piperazine;dihydrochloride
CID 171294850

Frequently Asked Questions

What is the IUPAC name of 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride (CID 171282218) is 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride is Cl.Cl.c1cc2c(c([C@H](C3CCC3)N3CCNCC3)c1)OCO2.
What is the InChIKey of 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride?
The InChIKey is YOJFQHXIGMACHZ-CKUXDGONSA-N. The full InChI is InChI=1S/C16H22N2O2.2ClH/c1-3-12(4-1)15(18-9-7-17-8-10-18)13-5-2-6-14-16(13)20-11-19-14;;/h2,5-6,12,15,17H,1,3-4,7-11H2;2*1H/t15-;;/m0../s1.
What are the key properties of 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride?
1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride has a molecular weight of 347.29 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride is sourced from PubChem (CID 171282218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).