2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol

C15H22N2O3 — CID 171297311

IUPAC2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
SMILESC=CCC[C@H](c1c(O)cc(O)cc1O)N1CCNCC1
InChIInChI=1S/C15H22N2O3/c1-2-3-4-12(17-7-5-16-6-8-17)15-13(19)9-11(18)10-14(15)20/h2,9-10,12,16,18-20H,1,3-8H2/t12-/m1/s1
InChIKeyNKHCURLQCXBNHM-GFCCVEGCSA-N
MW278.35 g/mol
LogP1.72
Rot. Bonds5

About 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol

2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol (PubChem CID 171297311) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol.

Molecular Properties

Compound Name2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
PubChem CID171297311
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
SMILESC=CCC[C@H](c1c(O)cc(O)cc1O)N1CCNCC1
InChIInChI=1S/C15H22N2O3/c1-2-3-4-12(17-7-5-16-6-8-17)15-13(19)9-11(18)10-14(15)20/h2,9-10,12,16,18-20H,1,3-8H2/t12-/m1/s1
InChIKeyNKHCURLQCXBNHM-GFCCVEGCSA-N
XLogP1.72
TPSA75.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.72
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'}

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Related Compounds

2-[(1S)-1-piperazin-1-ylbut-3-enyl]benzene-1,3,5-triol
CID 171284666
3,5-dimethoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171291518
3,5-dimethoxy-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171278932
2-[(1S)-3-fluoro-1-piperazin-1-ylpropyl]benzene-1,3,5-triol;hydrochloride
CID 171167933
4-bromo-3,5-dimethyl-2-[(1R)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171301191
2-[(1R)-1-piperazin-1-ylpentyl]benzene-1,3,5-triol
CID 171308517
1-[(1R)-1-(2,4,6-trimethylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171290601
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
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
1-[(1R)-1-(2,6-dichlorophenyl)pent-4-enyl]piperazine
CID 171284992

Frequently Asked Questions

What is the IUPAC name of 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol?
The IUPAC name of 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol (CID 171297311) is 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol.
What is the SMILES notation for 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol?
The canonical SMILES for 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol is C=CCC[C@H](c1c(O)cc(O)cc1O)N1CCNCC1.
What is the InChIKey of 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol?
The InChIKey is NKHCURLQCXBNHM-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-2-3-4-12(17-7-5-16-6-8-17)15-13(19)9-11(18)10-14(15)20/h2,9-10,12,16,18-20H,1,3-8H2/t12-/m1/s1.
What are the key properties of 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol?
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol has a molecular weight of 278.35 g/mol, XLogP of 1.72, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol is sourced from PubChem (CID 171297311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).