1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride

C18H30Cl2N2O — CID 171284240

IUPAC1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cc(C(C)C)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H28N2O.2ClH/c1-5-6-17(20-11-9-19-10-12-20)16-13-15(14(2)3)7-8-18(16)21-4;;/h5,7-8,13-14,17,19H,1,6,9-12H2,2-4H3;2*1H/t17-;;/m0../s1
InChIKeyZZMDXSXUAIPYIS-RMRYJAPISA-N
MW361.36 g/mol
LogP4.18
Rot. Bonds6

About 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171284240) has the molecular formula C18H30Cl2N2O and a molecular weight of 361.36 g/mol. Its IUPAC name is 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171284240
Molecular FormulaC18H30Cl2N2O
Molecular Weight361.36 g/mol
Exact Mass360.17
IUPAC Name1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@@H](c1cc(C(C)C)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C18H28N2O.2ClH/c1-5-6-17(20-11-9-19-10-12-20)16-13-15(14(2)3)7-8-18(16)21-4;;/h5,7-8,13-14,17,19H,1,6,9-12H2,2-4H3;2*1H/t17-;;/m0../s1
InChIKeyZZMDXSXUAIPYIS-RMRYJAPISA-N
XLogP4.18
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.36
LogP ≤ 54.18
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-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171295988
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)propyl]piperazine
CID 95480430
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-4-methylpentyl]piperazine;dihydrochloride
CID 171311326
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)hexyl]piperazine;dihydrochloride
CID 171308476
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
(3R)-3-(2-methoxy-5-propan-2-ylphenyl)-3-piperazin-1-ylpropanenitrile
CID 171307198
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171287643
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275015
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)ethyl]piperazine;dihydrochloride
CID 171296852
1-[(1S)-1-(4-methoxynaphthalen-1-yl)but-3-enyl]piperazine
CID 171284273
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1R)-1-(2-methoxy-5-propan-2-ylphenyl)-2-methylbutyl]piperazine;dihydrochloride
CID 171304943

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride (CID 171284240) is 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@@H](c1cc(C(C)C)ccc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is ZZMDXSXUAIPYIS-RMRYJAPISA-N. The full InChI is InChI=1S/C18H28N2O.2ClH/c1-5-6-17(20-11-9-19-10-12-20)16-13-15(14(2)3)7-8-18(16)21-4;;/h5,7-8,13-14,17,19H,1,6,9-12H2,2-4H3;2*1H/t17-;;/m0../s1.
What are the key properties of 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 361.36 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171284240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).