2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride

C14H22Cl2N2O2 — CID 171287417

IUPAC2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
SMILESC=CC[C@H](c1cc(O)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-2-3-13(16-8-6-15-7-9-16)12-10-11(17)4-5-14(12)18;;/h2,4-5,10,13,15,17-18H,1,3,6-9H2;2*1H/t13-;;/m1../s1
InChIKeyOZPPRBGKWLSCSS-FFXKMJQXSA-N
MW321.25 g/mol
LogP2.46
Rot. Bonds4

About 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride

2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride (PubChem CID 171287417) has the molecular formula C14H22Cl2N2O2 and a molecular weight of 321.25 g/mol. Its IUPAC name is 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride.

Molecular Properties

Compound Name2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
PubChem CID171287417
Molecular FormulaC14H22Cl2N2O2
Molecular Weight321.25 g/mol
Exact Mass320.11
IUPAC Name2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
SMILESC=CC[C@H](c1cc(O)ccc1O)N1CCNCC1.Cl.Cl
InChIInChI=1S/C14H20N2O2.2ClH/c1-2-3-13(16-8-6-15-7-9-16)12-10-11(17)4-5-14(12)18;;/h2,4-5,10,13,15,17-18H,1,3,6-9H2;2*1H/t13-;;/m1../s1
InChIKeyOZPPRBGKWLSCSS-FFXKMJQXSA-N
XLogP2.46
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.25
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;hydrochloride
CID 171168332
3-fluoro-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285915
4-methoxy-2-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171288520
3-methoxy-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol
CID 171287122
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol;hydrochloride
CID 171163343
2-[(1R)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,4-diol;dihydrochloride
CID 171287437
2-[(1S)-3,3-difluoro-1-piperazin-1-ylpropyl]benzene-1,4-diol
CID 171178775
4-[(1R)-1-piperazin-1-ylbut-3-enyl]naphthalen-1-ol;dihydrochloride
CID 171292390
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285570
2,4-diiodo-6-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171283908

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride?
The IUPAC name of 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride (CID 171287417) is 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride.
What is the SMILES notation for 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride?
The canonical SMILES for 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride is C=CC[C@H](c1cc(O)ccc1O)N1CCNCC1.Cl.Cl.
What is the InChIKey of 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride?
The InChIKey is OZPPRBGKWLSCSS-FFXKMJQXSA-N. The full InChI is InChI=1S/C14H20N2O2.2ClH/c1-2-3-13(16-8-6-15-7-9-16)12-10-11(17)4-5-14(12)18;;/h2,4-5,10,13,15,17-18H,1,3,6-9H2;2*1H/t13-;;/m1../s1.
What are the key properties of 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride?
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride has a molecular weight of 321.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride is sourced from PubChem (CID 171287417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).