[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride

C17H26Cl2N2O2 — CID 171280300

IUPAC[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(OC(C)=O)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24N2O2.2ClH/c1-3-4-5-17(19-12-10-18-11-13-19)15-6-8-16(9-7-15)21-14(2)20;;/h3,6-9,17-18H,1,4-5,10-13H2,2H3;2*1H/t17-;;/m0../s1
InChIKeyYCKFFPDSACWLMO-RMRYJAPISA-N
MW361.31 g/mol
LogP3.37
Rot. Bonds6

About [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride

[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride (PubChem CID 171280300) has the molecular formula C17H26Cl2N2O2 and a molecular weight of 361.31 g/mol. Its IUPAC name is [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
PubChem CID171280300
Molecular FormulaC17H26Cl2N2O2
Molecular Weight361.31 g/mol
Exact Mass360.14
IUPAC Name[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
SMILESC=CCC[C@@H](c1ccc(OC(C)=O)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C17H24N2O2.2ClH/c1-3-4-5-17(19-12-10-18-11-13-19)15-6-8-16(9-7-15)21-14(2)20;;/h3,6-9,17-18H,1,4-5,10-13H2,2H3;2*1H/t17-;;/m0../s1
InChIKeyYCKFFPDSACWLMO-RMRYJAPISA-N
XLogP3.37
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride
CID 171292898
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171293582
trimethyl-[4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenoxy]silane
CID 171291672
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171306974
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171291836
1-[(1S)-1-[4-(trifluoromethoxy)phenyl]pent-4-enyl]piperazine
CID 171279214
1-[(1S)-1-(4-bromophenyl)pent-4-enyl]piperazine
CID 171273720
4-[(1S)-1-piperazin-1-ylpent-4-enyl]benzene-1,2-diol;dihydrochloride
CID 171272501
[3-[(1S)-1-piperazin-1-ylbutyl]phenyl] acetate;dihydrochloride
CID 171280252
1-[(1S)-1-[4-(difluoromethoxy)phenyl]hept-6-enyl]piperazine
CID 171165023
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride (CID 171280300) is [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride is C=CCC[C@@H](c1ccc(OC(C)=O)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
The InChIKey is YCKFFPDSACWLMO-RMRYJAPISA-N. The full InChI is InChI=1S/C17H24N2O2.2ClH/c1-3-4-5-17(19-12-10-18-11-13-19)15-6-8-16(9-7-15)21-14(2)20;;/h3,6-9,17-18H,1,4-5,10-13H2,2H3;2*1H/t17-;;/m0../s1.
What are the key properties of [4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride?
[4-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride has a molecular weight of 361.31 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 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]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171280300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).