4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride

C15H24Cl2N2O2 — CID 171272501

IUPAC4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(O)c(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N2O2.2ClH/c1-2-3-4-13(17-9-7-16-8-10-17)12-5-6-14(18)15(19)11-12;;/h2,5-6,11,13,16,18-19H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1
InChIKeyNIPRRHGMPFBDCZ-GXKRWWSZSA-N
MW335.28 g/mol
LogP2.85
Rot. Bonds5

About 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride

4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride (PubChem CID 171272501) has the molecular formula C15H24Cl2N2O2 and a molecular weight of 335.28 g/mol. Its IUPAC name is 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride.

Molecular Properties

Compound Name4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
PubChem CID171272501
Molecular FormulaC15H24Cl2N2O2
Molecular Weight335.28 g/mol
Exact Mass334.12
IUPAC Name4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(O)c(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C15H22N2O2.2ClH/c1-2-3-4-13(17-9-7-16-8-10-17)12-5-6-14(18)15(19)11-12;;/h2,5-6,11,13,16,18-19H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1
InChIKeyNIPRRHGMPFBDCZ-GXKRWWSZSA-N
XLogP2.85
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.28
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[(1S)-3-hydroxy-1-piperazin-1-ylpropyl]benzene-1,2-diol;hydrochloride
CID 171189404
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
2-fluoro-4-[(1R)-1-piperazin-1-ylhept-6-enyl]phenol;hydrochloride
CID 171168203
4-[(1R)-1-piperazin-1-ylpropyl]benzene-1,2-diol;dihydrochloride
CID 171285097
1-[(1R)-1-(4-bromo-3-fluorophenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171287878
4-bromo-2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol;dihydrochloride
CID 171272892
1-[(1S)-1-(4-bromophenyl)pent-4-enyl]piperazine
CID 171273720
1-[(1R)-1-(3-phenylphenyl)pent-4-enyl]piperazine;dihydrochloride
CID 171295763
4-[(1R)-1-piperazin-1-ylhexyl]benzene-1,2-diol
CID 171307270
2-[(1S)-1-piperazin-1-ylpent-4-enyl]phenol
CID 171274672
2-[(1R)-1-piperazin-1-ylpent-4-enyl]benzene-1,3,5-triol
CID 171297311
1-[(1S)-1-[3-chloro-4-(trifluoromethyl)phenyl]pent-4-enyl]piperazine;dihydrochloride
CID 171283528

Frequently Asked Questions

What is the IUPAC name of 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride?
The IUPAC name of 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride (CID 171272501) is 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride.
What is the SMILES notation for 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride?
The canonical SMILES for 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride is C=CCC[C@@H](c1ccc(O)c(O)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride?
The InChIKey is NIPRRHGMPFBDCZ-GXKRWWSZSA-N. The full InChI is InChI=1S/C15H22N2O2.2ClH/c1-2-3-4-13(17-9-7-16-8-10-17)12-5-6-14(18)15(19)11-12;;/h2,5-6,11,13,16,18-19H,1,3-4,7-10H2;2*1H/t13-;;/m0../s1.
What are the key properties of 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride?
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride has a molecular weight of 335.28 g/mol, XLogP of 2.85, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride is sourced from PubChem (CID 171272501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).