1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride

C16H25BrCl2N2O2 — CID 171288222

IUPAC1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
SMILESCOc1cc([C@@H](C2CC2)N2CCNCC2)cc(OC)c1Br.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-20-13-9-12(10-14(21-2)15(13)17)16(11-3-4-11)19-7-5-18-6-8-19;;/h9-11,16,18H,3-8H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyCTEAWXMPKYUGJC-GGMCWBHBSA-N
MW428.20 g/mol
LogP3.67
Rot. Bonds5

About 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride

1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride (PubChem CID 171288222) has the molecular formula C16H25BrCl2N2O2 and a molecular weight of 428.20 g/mol. Its IUPAC name is 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
PubChem CID171288222
Molecular FormulaC16H25BrCl2N2O2
Molecular Weight428.20 g/mol
Exact Mass426.05
IUPAC Name1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
SMILESCOc1cc([C@@H](C2CC2)N2CCNCC2)cc(OC)c1Br.Cl.Cl
InChIInChI=1S/C16H23BrN2O2.2ClH/c1-20-13-9-12(10-14(21-2)15(13)17)16(11-3-4-11)19-7-5-18-6-8-19;;/h9-11,16,18H,3-8H2,1-2H3;2*1H/t16-;;/m1../s1
InChIKeyCTEAWXMPKYUGJC-GGMCWBHBSA-N
XLogP3.67
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.20
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(S)-cyclohexyl-(3,4,5-trimethoxyphenyl)methyl]piperazine
CID 171273636
4-[(S)-cyclopropyl(piperazin-1-yl)methyl]-2-methoxyphenol
CID 171276134
1-[(S)-(4-bromo-2,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride
CID 171283159
1-[(S)-cyclohexyl-(3,4-dimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171273430
1-[(R)-cyclopropyl-(2,4,5-trimethoxyphenyl)methyl]piperazine;dihydrochloride
CID 171286189
2-chloro-4-[(R)-cyclobutyl(piperazin-1-yl)methyl]-6-methoxyphenol;dihydrochloride
CID 171296192
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2-fluoroethyl]piperazine;hydrochloride
CID 171181783
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethylpropyl]piperazine;dihydrochloride
CID 171275614
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)-3,3-difluoropropyl]piperazine;hydrochloride
CID 171175616
1-[(S)-cyclopentyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171164961
1-[(S)-cyclobutyl-(4-fluoro-3-methoxyphenyl)methyl]piperazine;hydrochloride
CID 171179720
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171288214

Frequently Asked Questions

What is the IUPAC name of 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride (CID 171288222) is 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride is COc1cc([C@@H](C2CC2)N2CCNCC2)cc(OC)c1Br.Cl.Cl.
What is the InChIKey of 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
The InChIKey is CTEAWXMPKYUGJC-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H23BrN2O2.2ClH/c1-20-13-9-12(10-14(21-2)15(13)17)16(11-3-4-11)19-7-5-18-6-8-19;;/h9-11,16,18H,3-8H2,1-2H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride?
1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride has a molecular weight of 428.20 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(R)-(4-bromo-3,5-dimethoxyphenyl)-cyclopropylmethyl]piperazine;dihydrochloride is sourced from PubChem (CID 171288222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).