1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C17H28Cl2N2O — CID 171295223

IUPAC1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(OC)c(C)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H26N2O.2ClH/c1-13(2)11-16(19-9-7-18-8-10-19)15-5-6-17(20-4)14(3)12-15;;/h5-6,12,16,18H,1,7-11H2,2-4H3;2*1H/t16-;;/m1../s1
InChIKeyRCTAMZQYMFRALR-GGMCWBHBSA-N
MW347.33 g/mol
LogP3.76
Rot. Bonds5

About 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171295223) has the molecular formula C17H28Cl2N2O and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171295223
Molecular FormulaC17H28Cl2N2O
Molecular Weight347.33 g/mol
Exact Mass346.16
IUPAC Name1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1ccc(OC)c(C)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H26N2O.2ClH/c1-13(2)11-16(19-9-7-18-8-10-19)15-5-6-17(20-4)14(3)12-15;;/h5-6,12,16,18H,1,7-11H2,2-4H3;2*1H/t16-;;/m1../s1
InChIKeyRCTAMZQYMFRALR-GGMCWBHBSA-N
XLogP3.76
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 53.76
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)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171280922
1-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171282575
1-[(1S)-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 28798806
1-[(1R)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171288654
1-[(1S)-1-(4-methoxy-3-nitrophenyl)-3-methylbut-3-enyl]piperazine
CID 171276026
1-[(1S)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine;dihydrochloride
CID 171303090
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
1-[(1R)-1-(3-methoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171286732
1-[(1R)-3,3,3-trifluoro-1-(4-methoxy-3-methylphenyl)propyl]piperazine
CID 171172681
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
1-[(1S)-4,4,4-trifluoro-1-(4-methoxy-3-methylphenyl)butyl]piperazine
CID 171167255
1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171296008

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171295223) is 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@H](c1ccc(OC)c(C)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is RCTAMZQYMFRALR-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H26N2O.2ClH/c1-13(2)11-16(19-9-7-18-8-10-19)15-5-6-17(20-4)14(3)12-15;;/h5-6,12,16,18H,1,7-11H2,2-4H3;2*1H/t16-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 347.33 g/mol, XLogP of 3.76, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171295223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).