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

C18H27BrCl2N2O2 — CID 171294907

IUPAC1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
SMILESBrc1cc2c(cc1[C@@H](C1CCCCC1)N1CCNCC1)OCO2.Cl.Cl
InChIInChI=1S/C18H25BrN2O2.2ClH/c19-15-11-17-16(22-12-23-17)10-14(15)18(13-4-2-1-3-5-13)21-8-6-20-7-9-21;;/h10-11,13,18,20H,1-9,12H2;2*1H/t18-;;/m1../s1
InChIKeyZNKYYJGTVQGFEV-JPKZNVRTSA-N
MW454.24 g/mol
LogP4.55
Rot. Bonds3

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

1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride (PubChem CID 171294907) has the molecular formula C18H27BrCl2N2O2 and a molecular weight of 454.24 g/mol. Its IUPAC name is 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
PubChem CID171294907
Molecular FormulaC18H27BrCl2N2O2
Molecular Weight454.24 g/mol
Exact Mass452.06
IUPAC Name1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride
SMILESBrc1cc2c(cc1[C@@H](C1CCCCC1)N1CCNCC1)OCO2.Cl.Cl
InChIInChI=1S/C18H25BrN2O2.2ClH/c19-15-11-17-16(22-12-23-17)10-14(15)18(13-4-2-1-3-5-13)21-8-6-20-7-9-21;;/h10-11,13,18,20H,1-9,12H2;2*1H/t18-;;/m1../s1
InChIKeyZNKYYJGTVQGFEV-JPKZNVRTSA-N
XLogP4.55
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.24
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclopentylmethyl]piperazine;dihydrochloride
CID 171294905
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-[(R)-(2-bromo-5-fluorophenyl)-cyclohexylmethyl]piperazine;dihydrochloride
CID 171288497
1-[(S)-(2-bromo-4-fluorophenyl)-cyclohexylmethyl]piperazine;hydrochloride
CID 171163412
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-[(S)-1,3-benzodioxol-4-yl(cyclobutyl)methyl]piperazine;dihydrochloride
CID 171282218
1-[(S)-1,3-benzodioxol-4-yl(cyclopentyl)methyl]piperazine
CID 171282219
1-[(S)-[2-bromo-5-(trifluoromethyl)phenyl]-cyclohexylmethyl]piperazine;dihydrochloride
CID 171278973
1-[(1S)-1-(6-bromo-1,3-benzodioxol-5-yl)-2,2,2-trifluoroethyl]piperazine;dihydrochloride
CID 171294894

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride (CID 171294907) is 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride is Brc1cc2c(cc1[C@@H](C1CCCCC1)N1CCNCC1)OCO2.Cl.Cl.
What is the InChIKey of 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride?
The InChIKey is ZNKYYJGTVQGFEV-JPKZNVRTSA-N. The full InChI is InChI=1S/C18H25BrN2O2.2ClH/c19-15-11-17-16(22-12-23-17)10-14(15)18(13-4-2-1-3-5-13)21-8-6-20-7-9-21;;/h10-11,13,18,20H,1-9,12H2;2*1H/t18-;;/m1../s1.
What are the key properties of 1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride?
1-[(R)-(6-bromo-1,3-benzodioxol-5-yl)-cyclohexylmethyl]piperazine;dihydrochloride has a molecular weight of 454.24 g/mol, XLogP of 4.55, 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)-cyclohexylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171294907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).