1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride

C15H23Cl3N2O — CID 171295988

IUPAC1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cc(Cl)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21ClN2O.2ClH/c1-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19-2;;/h3,5-6,11,14,17H,1,4,7-10H2,2H3;2*1H/t14-;;/m1../s1
InChIKeyTUFXWBLOAUDZIT-FMOMHUKBSA-N
MW353.72 g/mol
LogP3.71
Rot. Bonds5

About 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride

1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride (PubChem CID 171295988) has the molecular formula C15H23Cl3N2O and a molecular weight of 353.72 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
PubChem CID171295988
Molecular FormulaC15H23Cl3N2O
Molecular Weight353.72 g/mol
Exact Mass352.09
IUPAC Name1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
SMILESC=CC[C@H](c1cc(Cl)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H21ClN2O.2ClH/c1-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19-2;;/h3,5-6,11,14,17H,1,4,7-10H2,2H3;2*1H/t14-;;/m1../s1
InChIKeyTUFXWBLOAUDZIT-FMOMHUKBSA-N
XLogP3.71
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.72
LogP ≤ 53.71
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-(5-chloro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171283386
1-[(1S)-1-(2-methoxy-5-propan-2-ylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171284240
1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171296008
4-chloro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]aniline;dihydrochloride
CID 171282867
(3S)-3-(5-chloro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95486981
1-[(1R)-1-(4-chloro-2-methylphenyl)but-3-enyl]piperazine
CID 171294005
1-[(1R)-1-(2-fluoro-3-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171290555
1-[(1R)-1-(5-chloro-2-methoxyphenyl)pentyl]piperazine
CID 171308385
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171287643
1-[(1R)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;hydrochloride
CID 171168827
1-[(1S)-1-(3-fluoro-4-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171275015
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride (CID 171295988) is 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride is C=CC[C@H](c1cc(Cl)ccc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
The InChIKey is TUFXWBLOAUDZIT-FMOMHUKBSA-N. The full InChI is InChI=1S/C15H21ClN2O.2ClH/c1-3-4-14(18-9-7-17-8-10-18)13-11-12(16)5-6-15(13)19-2;;/h3,5-6,11,14,17H,1,4,7-10H2,2H3;2*1H/t14-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride has a molecular weight of 353.72 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R)-1-(5-chloro-2-methoxyphenyl)but-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171295988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).