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

C16H25Cl3N2O — CID 171296008

IUPAC1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1cc(Cl)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23ClN2O.2ClH/c1-12(2)10-15(19-8-6-18-7-9-19)14-11-13(17)4-5-16(14)20-3;;/h4-5,11,15,18H,1,6-10H2,2-3H3;2*1H/t15-;;/m1../s1
InChIKeyDEARMYSSJFEKHU-QCUBGVIVSA-N
MW367.75 g/mol
LogP4.10
Rot. Bonds5

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

1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (PubChem CID 171296008) has the molecular formula C16H25Cl3N2O and a molecular weight of 367.75 g/mol. Its IUPAC name is 1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.

Molecular Properties

Compound Name1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
PubChem CID171296008
Molecular FormulaC16H25Cl3N2O
Molecular Weight367.75 g/mol
Exact Mass366.10
IUPAC Name1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
SMILESC=C(C)C[C@H](c1cc(Cl)ccc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H23ClN2O.2ClH/c1-12(2)10-15(19-8-6-18-7-9-19)14-11-13(17)4-5-16(14)20-3;;/h4-5,11,15,18H,1,6-10H2,2-3H3;2*1H/t15-;;/m1../s1
InChIKeyDEARMYSSJFEKHU-QCUBGVIVSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.75
LogP ≤ 54.10
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
(3S)-3-(5-chloro-2-methoxyphenyl)-3-piperazin-1-ylpropan-1-ol
CID 95486981
1-[(1S)-1-(5-chloro-2-methoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171283386
3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171287149
1-[(1R)-1-(5-chloro-2-methoxyphenyl)pentyl]piperazine
CID 171308385
1-[(1R)-1-(4-methoxy-3-methylphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171295223
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171294207
1-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171280922
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171296326
1-[(1S)-1-(2-fluoro-4-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171274014
1-[(1S)-1-(5-chloro-2-methoxyphenyl)ethyl]piperazine
CID 92754399
1-[(1R)-1-(4-chlorophenyl)-3-methylbut-3-enyl]piperazine
CID 171294206

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The IUPAC name of 1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride (CID 171296008) is 1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride.
What is the SMILES notation for 1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The canonical SMILES for 1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride is C=C(C)C[C@H](c1cc(Cl)ccc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
The InChIKey is DEARMYSSJFEKHU-QCUBGVIVSA-N. The full InChI is InChI=1S/C16H23ClN2O.2ClH/c1-12(2)10-15(19-8-6-18-7-9-19)14-11-13(17)4-5-16(14)20-3;;/h4-5,11,15,18H,1,6-10H2,2-3H3;2*1H/t15-;;/m1../s1.
What are the key properties of 1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride?
1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride has a molecular weight of 367.75 g/mol, XLogP of 4.10, 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)-3-methylbut-3-enyl]piperazine;dihydrochloride is sourced from PubChem (CID 171296008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).