[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride

C17H26Cl2N2O3 — CID 171295431

IUPAC[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
SMILESC=CCC[C@H](c1ccc(OC(C)=O)c(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24N2O3.2ClH/c1-3-4-5-15(19-10-8-18-9-11-19)14-6-7-17(16(21)12-14)22-13(2)20;;/h3,6-7,12,15,18,21H,1,4-5,8-11H2,2H3;2*1H/t15-;;/m1../s1
InChIKeyWGSMYWFFKIESQS-QCUBGVIVSA-N
MW377.31 g/mol
LogP3.07
Rot. Bonds6

About [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride

[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride (PubChem CID 171295431) has the molecular formula C17H26Cl2N2O3 and a molecular weight of 377.31 g/mol. Its IUPAC name is [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
PubChem CID171295431
Molecular FormulaC17H26Cl2N2O3
Molecular Weight377.31 g/mol
Exact Mass376.13
IUPAC Name[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
SMILESC=CCC[C@H](c1ccc(OC(C)=O)c(O)c1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24N2O3.2ClH/c1-3-4-5-15(19-10-8-18-9-11-19)14-6-7-17(16(21)12-14)22-13(2)20;;/h3,6-7,12,15,18,21H,1,4-5,8-11H2,2H3;2*1H/t15-;;/m1../s1
InChIKeyWGSMYWFFKIESQS-QCUBGVIVSA-N
XLogP3.07
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171293582
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476
[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171280300
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171295426
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
CID 171282809
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
[2-methoxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310370
[4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate
CID 171295428
[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
CID 171282782
[2-methoxy-4-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171280951
[4-[(1R)-1-aminopent-4-enyl]-2-hydroxyphenyl] acetate
CID 171214119

Frequently Asked Questions

What is the IUPAC name of [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride (CID 171295431) is [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride is C=CCC[C@H](c1ccc(OC(C)=O)c(O)c1)N1CCNCC1.Cl.Cl.
What is the InChIKey of [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The InChIKey is WGSMYWFFKIESQS-QCUBGVIVSA-N. The full InChI is InChI=1S/C17H24N2O3.2ClH/c1-3-4-5-15(19-10-8-18-9-11-19)14-6-7-17(16(21)12-14)22-13(2)20;;/h3,6-7,12,15,18,21H,1,4-5,8-11H2,2H3;2*1H/t15-;;/m1../s1.
What are the key properties of [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride has a molecular weight of 377.31 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171295431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).