1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

C18H30Cl2N2O2 — CID 171280922

IUPAC1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(OC)c(OCC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H28N2O2.2ClH/c1-5-22-18-13-15(6-7-17(18)21-4)16(12-14(2)3)20-10-8-19-9-11-20;;/h6-7,13,16,19H,2,5,8-12H2,1,3-4H3;2*1H/t16-;;/m0../s1
InChIKeyFVMUIWRPRBFFEA-SQKCAUCHSA-N
MW377.36 g/mol
LogP3.85
Rot. Bonds7

About 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171280922) has the molecular formula C18H30Cl2N2O2 and a molecular weight of 377.36 g/mol. Its IUPAC name is 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171280922
Molecular FormulaC18H30Cl2N2O2
Molecular Weight377.36 g/mol
Exact Mass376.17
IUPAC Name1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@@H](c1ccc(OC)c(OCC)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H28N2O2.2ClH/c1-5-22-18-13-15(6-7-17(18)21-4)16(12-14(2)3)20-10-8-19-9-11-20;;/h6-7,13,16,19H,2,5,8-12H2,1,3-4H3;2*1H/t16-;;/m0../s1
InChIKeyFVMUIWRPRBFFEA-SQKCAUCHSA-N
XLogP3.85
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)butyl]piperazine
CID 171293533
(3R)-3-(3-ethoxy-4-methoxyphenyl)-3-piperazin-1-ylpropanenitrile;dihydrochloride
CID 171307015
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-4,4,4-trifluorobutyl]piperazine;hydrochloride
CID 171166884
1-[(1R)-3-methyl-1-(3,4,5-trimethoxyphenyl)but-3-enyl]piperazine
CID 171286282
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3,3,3-trifluoropropyl]piperazine
CID 171172220
1-[(1S)-1-(3,4-dimethoxyphenyl)propyl]piperazine;dihydrochloride
CID 171273417
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
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
(3S)-3-(4-ethoxy-3-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 171189664
1-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304751

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171280922) is 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@@H](c1ccc(OC)c(OCC)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is FVMUIWRPRBFFEA-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H28N2O2.2ClH/c1-5-22-18-13-15(6-7-17(18)21-4)16(12-14(2)3)20-10-8-19-9-11-20;;/h6-7,13,16,19H,2,5,8-12H2,1,3-4H3;2*1H/t16-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 377.36 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171280922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).