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

C17H25BrCl2N2O2 — CID 171294905

IUPAC1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
SMILESBrc1cc2c(cc1[C@@H](C1CCCC1)N1CCNCC1)OCO2.Cl.Cl
InChIInChI=1S/C17H23BrN2O2.2ClH/c18-14-10-16-15(21-11-22-16)9-13(14)17(12-3-1-2-4-12)20-7-5-19-6-8-20;;/h9-10,12,17,19H,1-8,11H2;2*1H/t17-;;/m1../s1
InChIKeySWIVYILWCDGFGR-ZEECNFPPSA-N
MW440.21 g/mol
LogP4.16
Rot. Bonds3

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

1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride (PubChem CID 171294905) has the molecular formula C17H25BrCl2N2O2 and a molecular weight of 440.21 g/mol. Its IUPAC name is 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
PubChem CID171294905
Molecular FormulaC17H25BrCl2N2O2
Molecular Weight440.21 g/mol
Exact Mass438.05
IUPAC Name1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
SMILESBrc1cc2c(cc1[C@@H](C1CCCC1)N1CCNCC1)OCO2.Cl.Cl
InChIInChI=1S/C17H23BrN2O2.2ClH/c18-14-10-16-15(21-11-22-16)9-13(14)17(12-3-1-2-4-12)20-7-5-19-6-8-20;;/h9-10,12,17,19H,1-8,11H2;2*1H/t17-;;/m1../s1
InChIKeySWIVYILWCDGFGR-ZEECNFPPSA-N
XLogP4.16
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.21
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171294907
1-[(R)-(6-chloro-1,3-benzodioxol-5-yl)-cyclobutylmethyl]piperazine;dihydrochloride
CID 171296062
1-[(R)-cyclopentyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 171292192
1-[(S)-(2-bromo-4-chlorophenyl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171276766
1-[(1R)-1-(6-bromo-1,3-benzodioxol-5-yl)ethyl]piperazine
CID 171294888
1-[(S)-cyclopropyl-(6-nitro-1,3-benzodioxol-5-yl)methyl]piperazine;dihydrochloride
CID 171279567
1-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497
1-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163412
1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
CID 171282219
1-[(S)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171163387
1-[(R)-(2-bromo-4-fluorophenyl)-cyclopentylmethyl]piperazine
CID 171168923

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride (CID 171294905) is 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride is Brc1cc2c(cc1[C@@H](C1CCCC1)N1CCNCC1)OCO2.Cl.Cl.
What is the InChIKey of 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride?
The InChIKey is SWIVYILWCDGFGR-ZEECNFPPSA-N. The full InChI is InChI=1S/C17H23BrN2O2.2ClH/c18-14-10-16-15(21-11-22-16)9-13(14)17(12-3-1-2-4-12)20-7-5-19-6-8-20;;/h9-10,12,17,19H,1-8,11H2;2*1H/t17-;;/m1../s1.
What are the key properties of 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride?
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride has a molecular weight of 440.21 g/mol, XLogP of 4.16, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).