3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

C17H28Cl2N2O3 — CID 171278932

IUPAC3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H26N2O3.2ClH/c1-4-5-6-14(19-9-7-18-8-10-19)17-15(20)11-13(21-2)12-16(17)22-3;;/h4,11-12,14,18,20H,1,5-10H2,2-3H3;2*1H/t14-;;/m0../s1
InChIKeyVDLHMMMEMPOZIC-UTLKBRERSA-N
MW379.33 g/mol
LogP3.17
Rot. Bonds7

About 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride

3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (PubChem CID 171278932) has the molecular formula C17H28Cl2N2O3 and a molecular weight of 379.33 g/mol. Its IUPAC name is 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.

Molecular Properties

Compound Name3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
PubChem CID171278932
Molecular FormulaC17H28Cl2N2O3
Molecular Weight379.33 g/mol
Exact Mass378.15
IUPAC Name3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
SMILESC=CCC[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H26N2O3.2ClH/c1-4-5-6-14(19-9-7-18-8-10-19)17-15(20)11-13(21-2)12-16(17)22-3;;/h4,11-12,14,18,20H,1,5-10H2,2-3H3;2*1H/t14-;;/m0../s1
InChIKeyVDLHMMMEMPOZIC-UTLKBRERSA-N
XLogP3.17
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.17
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

3,5-dimethoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171291518
3,5-dimethoxy-2-[(1R)-4,4,4-trifluoro-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171303773
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpropyl]phenol;dihydrochloride
CID 171278900
2-bromo-4-methoxy-6-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301231
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylprop-2-enyl]phenol;dihydrochloride
CID 171278902
3-methoxy-4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171274519
3,5-dimethoxy-2-[(1S)-2-methyl-1-piperazin-1-ylbutyl]phenol;dihydrochloride
CID 171305381
3-bromo-6-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171298672
4-methoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171275916
1-[(1R)-1-(3,4,5-trimethoxyphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171286281
4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301191

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The IUPAC name of 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride (CID 171278932) is 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride.
What is the SMILES notation for 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The canonical SMILES for 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride is C=CCC[C@@H](c1c(O)cc(OC)cc1OC)N1CCNCC1.Cl.Cl.
What is the InChIKey of 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
The InChIKey is VDLHMMMEMPOZIC-UTLKBRERSA-N. The full InChI is InChI=1S/C17H26N2O3.2ClH/c1-4-5-6-14(19-9-7-18-8-10-19)17-15(20)11-13(21-2)12-16(17)22-3;;/h4,11-12,14,18,20H,1,5-10H2,2-3H3;2*1H/t14-;;/m0../s1.
What are the key properties of 3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride?
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride has a molecular weight of 379.33 g/mol, XLogP of 3.17, 7 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-ylpent-4-enyl]phenol;dihydrochloride is sourced from PubChem (CID 171278932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).