2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol

C14H20N2O3 — CID 171284666

IUPAC2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
SMILESC=CC[C@@H](c1c(O)cc(O)cc1O)N1CCNCC1
InChIInChI=1S/C14H20N2O3/c1-2-3-11(16-6-4-15-5-7-16)14-12(18)8-10(17)9-13(14)19/h2,8-9,11,15,17-19H,1,3-7H2/t11-/m0/s1
InChIKeyXYKMMAZACAIFIF-NSHDSACASA-N
MW264.32 g/mol
LogP1.33
Rot. Bonds4

About 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol

2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol (PubChem CID 171284666) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
PubChem CID171284666
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
SMILESC=CC[C@@H](c1c(O)cc(O)cc1O)N1CCNCC1
InChIInChI=1S/C14H20N2O3/c1-2-3-11(16-6-4-15-5-7-16)14-12(18)8-10(17)9-13(14)19/h2,8-9,11,15,17-19H,1,3-7H2/t11-/m0/s1
InChIKeyXYKMMAZACAIFIF-NSHDSACASA-N
XLogP1.33
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol 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

2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
3,5-dimethyl-4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171285570
3,5-difluoro-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297648
3,5-dibromo-2-[(1S)-1-piperazin-1-ylbut-3-enyl]phenol;dihydrochloride
CID 171297328
2-[(1S)-2-cyclopropyl-1-piperazin-1-ylethyl]benzene-1,3,5-triol
CID 171284684
2-[(1R)-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171297280
2-[(1R)-1-piperazin-1-ylbut-3-enyl]benzene-1,4-diol;dihydrochloride
CID 171287417
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
CID 171167933
2-[(1S)-3-methyl-1-piperazin-1-ylbutyl]benzene-1,3,5-triol;dihydrochloride
CID 171284687
2-[(1R)-1-piperazin-1-ylpentyl]benzene-1,3,5-triol
CID 171308517
2-[(1S)-3,3,3-trifluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;dihydrochloride
CID 171303236
1-[(1S)-1-(2,3,4,5,6-pentamethylphenyl)but-3-enyl]piperazine
CID 171282356

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol (CID 171284666) is 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol is C=CC[C@@H](c1c(O)cc(O)cc1O)N1CCNCC1.
What is the InChIKey of 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol?
The InChIKey is XYKMMAZACAIFIF-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-11(16-6-4-15-5-7-16)14-12(18)8-10(17)9-13(14)19/h2,8-9,11,15,17-19H,1,3-7H2/t11-/m0/s1.
What are the key properties of 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol?
2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol has a molecular weight of 264.32 g/mol, XLogP of 1.33, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol is sourced from PubChem (CID 171284666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).