1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride

C21H28Cl2N2O — CID 171292352

IUPAC1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(Oc2ccccc2)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C21H26N2O.2ClH/c1-17(2)16-21(23-14-12-22-13-15-23)18-8-10-20(11-9-18)24-19-6-4-3-5-7-19;;/h3-11,21-22H,1,12-16H2,2H3;2*1H/t21-;;/m1../s1
InChIKeyMYXDUJJLSGJGFB-GHVWMZMZSA-N
MW395.37 g/mol
LogP5.24
Rot. Bonds6

About 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171292352) has the molecular formula C21H28Cl2N2O and a molecular weight of 395.37 g/mol. Its IUPAC name is 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171292352
Molecular FormulaC21H28Cl2N2O
Molecular Weight395.37 g/mol
Exact Mass394.16
IUPAC Name1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(Oc2ccccc2)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C21H26N2O.2ClH/c1-17(2)16-21(23-14-12-22-13-15-23)18-8-10-20(11-9-18)24-19-6-4-3-5-7-19;;/h3-11,21-22H,1,12-16H2,2H3;2*1H/t21-;;/m1../s1
InChIKeyMYXDUJJLSGJGFB-GHVWMZMZSA-N
XLogP5.24
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.37
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[(1S)-3-methyl-1-phenylbut-3-enyl]piperazine;dihydrochloride
CID 171282917
(2R)-2-(4-phenoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183512
1-[(1R)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171285883
1-[(1R)-2-fluoro-1-(4-phenoxyphenyl)ethyl]piperazine;hydrochloride
CID 171182615
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-1-(4-fluorophenyl)-3-methylbut-3-enyl]piperazine
CID 171273254
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206
1-[(1R)-1-(3-methoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171286732
1-[(1R)-1-(4-phenoxyphenyl)hexyl]piperazine;dihydrochloride
CID 171308008
1-[(1S)-1-(4-phenoxyphenyl)hexyl]piperazine
CID 171309305
N,N-diethyl-4-[(1S)-3-methyl-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171279375
1-[(1S)-4,4,4-trifluoro-1-(4-phenoxyphenyl)butyl]piperazine
CID 171165897

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride (CID 171292352) is 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@H](c1ccc(Oc2ccccc2)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is MYXDUJJLSGJGFB-GHVWMZMZSA-N. The full InChI is InChI=1S/C21H26N2O.2ClH/c1-17(2)16-21(23-14-12-22-13-15-23)18-8-10-20(11-9-18)24-19-6-4-3-5-7-19;;/h3-11,21-22H,1,12-16H2,2H3;2*1H/t21-;;/m1../s1.
What are the key properties of 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 395.37 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-3-methyl-1-(4-phenoxyphenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171292352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).