1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride

C16H23Cl3N2O2 — CID 171296062

IUPAC1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1cc2c(cc1[C@@H](C1CCC1)N1CCNCC1)OCO2
InChIInChI=1S/C16H21ClN2O2.2ClH/c17-13-9-15-14(20-10-21-15)8-12(13)16(11-2-1-3-11)19-6-4-18-5-7-19;;/h8-9,11,16,18H,1-7,10H2;2*1H/t16-;;/m1../s1
InChIKeyFJWQGUCANGYTST-GGMCWBHBSA-N
MW381.73 g/mol
LogP3.66
Rot. Bonds3

About 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride

1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride (PubChem CID 171296062) has the molecular formula C16H23Cl3N2O2 and a molecular weight of 381.73 g/mol. Its IUPAC name is 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
PubChem CID171296062
Molecular FormulaC16H23Cl3N2O2
Molecular Weight381.73 g/mol
Exact Mass380.08
IUPAC Name1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
SMILESCl.Cl.Clc1cc2c(cc1[C@@H](C1CCC1)N1CCNCC1)OCO2
InChIInChI=1S/C16H21ClN2O2.2ClH/c17-13-9-15-14(20-10-21-15)8-12(13)16(11-2-1-3-11)19-6-4-18-5-7-19;;/h8-9,11,16,18H,1-7,10H2;2*1H/t16-;;/m1../s1
InChIKeyFJWQGUCANGYTST-GGMCWBHBSA-N
XLogP3.66
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.73
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171294907
1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
CID 171279567
1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
CID 171282219
1-[(R)-cyclohexyl-(2,5-dichlorophenyl)methyl]piperazine;dihydrochloride
CID 171288565
1-[(S)-(5-bromo-2-chlorophenyl)-cyclobutylmethyl]piperazine
CID 171276889
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-3,3-difluoropropyl]piperazine
CID 171177911
1-[(S)-(2-chloro-5-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171164593
1-[(S)-(5-bromo-2-chlorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171276894
1-[(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171172810

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride (CID 171296062) is 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride is Cl.Cl.Clc1cc2c(cc1[C@@H](C1CCC1)N1CCNCC1)OCO2.
What is the InChIKey of 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride?
The InChIKey is FJWQGUCANGYTST-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H21ClN2O2.2ClH/c17-13-9-15-14(20-10-21-15)8-12(13)16(11-2-1-3-11)19-6-4-18-5-7-19;;/h8-9,11,16,18H,1-7,10H2;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride?
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride has a molecular weight of 381.73 g/mol, XLogP of 3.66, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).