3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

C15H24Cl2N2O3 — CID 171278902

IUPAC3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N2O3.2ClH/c1-4-12(17-7-5-16-6-8-17)15-13(18)9-11(19-2)10-14(15)20-3;;/h4,9-10,12,16,18H,1,5-8H2,2-3H3;2*1H/t12-;;/m0../s1
InChIKeyKKRZWCXEOJWKHY-LTCKWSDVSA-N
MW351.27 g/mol
LogP2.39
Rot. Bonds5

About 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride

3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (PubChem CID 171278902) has the molecular formula C15H24Cl2N2O3 and a molecular weight of 351.27 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
PubChem CID171278902
Molecular FormulaC15H24Cl2N2O3
Molecular Weight351.27 g/mol
Exact Mass350.12
IUPAC Name3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
SMILESC=C[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N2O3.2ClH/c1-4-12(17-7-5-16-6-8-17)15-13(18)9-11(19-2)10-14(15)20-3;;/h4,9-10,12,16,18H,1,5-8H2,2-3H3;2*1H/t12-;;/m0../s1
InChIKeyKKRZWCXEOJWKHY-LTCKWSDVSA-N
XLogP2.39
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.27
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171284121
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171278900
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171278932
3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305381
2-[(R)-cyclopropyl(piperazin-1-yl)methyl]-3,5-dimethoxyphenol;dihydrochloride
CID 171291535
3-methoxy-4-[(1R)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171287117
3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303773
2,3-dibromo-6-methoxy-4-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171283674
3,5-dimethoxy-2-[(S)-oxan-4-yl(piperazin-1-yl)methyl]phenol
CID 171278919
1-[(1R)-1-(4-bromo-3,5-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171288214
1-[(1S)-1-(3,4-dimethoxyphenyl)prop-2-enyl]piperazine;dihydrochloride
CID 171273419
3,5-difluoro-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171297640

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The IUPAC name of 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride (CID 171278902) is 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is C=C[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
The InChIKey is KKRZWCXEOJWKHY-LTCKWSDVSA-N. The full InChI is InChI=1S/C15H22N2O3.2ClH/c1-4-12(17-7-5-16-6-8-17)15-13(18)9-11(19-2)10-14(15)20-3;;/h4,9-10,12,16,18H,1,5-8H2,2-3H3;2*1H/t12-;;/m0../s1.
What are the key properties of 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride?
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride has a molecular weight of 351.27 g/mol, XLogP of 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171278902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).