2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

C16H24Br2Cl2N2O2 — CID 171296326

IUPAC2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1cc(OC)c(O)c(Br)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22Br2N2O2.2ClH/c1-10(2)8-12(20-6-4-19-5-7-20)11-9-13(22-3)16(21)15(18)14(11)17;;/h9,12,19,21H,1,4-8H2,2-3H3;2*1H/t12-;;/m1../s1
InChIKeyODEJNDDUGBZHPD-CURYUGHLSA-N
MW507.09 g/mol
LogP4.68
Rot. Bonds5

About 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride

2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (PubChem CID 171296326) has the molecular formula C16H24Br2Cl2N2O2 and a molecular weight of 507.09 g/mol. Its IUPAC name is 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
PubChem CID171296326
Molecular FormulaC16H24Br2Cl2N2O2
Molecular Weight507.09 g/mol
Exact Mass503.96
IUPAC Name2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
SMILESC=C(C)C[C@H](c1cc(OC)c(O)c(Br)c1Br)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22Br2N2O2.2ClH/c1-10(2)8-12(20-6-4-19-5-7-20)11-9-13(22-3)16(21)15(18)14(11)17;;/h9,12,19,21H,1,4-8H2,2-3H3;2*1H/t12-;;/m1../s1
InChIKeyODEJNDDUGBZHPD-CURYUGHLSA-N
XLogP4.68
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.09
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,3-dibromo-4-[(1S)-2-fluoro-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296298
2-bromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171291164
2,3-dibromo-4-[(1R)-2-cyclopropyl-1-piperazin-1-ylethyl]-6-methoxyphenol;dihydrochloride
CID 171296318
2,3-dibromo-4-[(1R)-3,3-difluoro-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171177971
1-[(1S)-1-(4-bromo-3,5-dimethoxyphenyl)-3-methylbut-3-enyl]piperazine
CID 171275617
3-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171287149
2,3-dibromo-6-methoxy-4-[(1R)-1-piperazin-1-ylethyl]phenol
CID 171296289
2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171283674
1-[(1R)-1-(5-chloro-2-methoxyphenyl)-3-methylbut-3-enyl]piperazine;dihydrochloride
CID 171296008
4-bromo-2-chloro-6-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171300233
2,3-dibromo-4-[(1R)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-6-methoxyphenol
CID 171190339
1-[(1S)-1-(2,6-dimethoxy-4-methylphenyl)-3-methylbut-3-enyl]piperazine
CID 171283971

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The IUPAC name of 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride (CID 171296326) is 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride.
What is the SMILES notation for 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The canonical SMILES for 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is C=C(C)C[C@H](c1cc(OC)c(O)c(Br)c1Br)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
The InChIKey is ODEJNDDUGBZHPD-CURYUGHLSA-N. The full InChI is InChI=1S/C16H22Br2N2O2.2ClH/c1-10(2)8-12(20-6-4-19-5-7-20)11-9-13(22-3)16(21)15(18)14(11)17;;/h9,12,19,21H,1,4-8H2,2-3H3;2*1H/t12-;;/m1../s1.
What are the key properties of 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride?
2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride has a molecular weight of 507.09 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-6-methoxy-4-[(1R)-3-methyl-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171296326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).