[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride

C16H24Cl2N2O2 — CID 171292898

IUPAC[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride
SMILESC=CC[C@H](c1ccc(OC(C)=O)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22N2O2.2ClH/c1-3-4-16(18-11-9-17-10-12-18)14-5-7-15(8-6-14)20-13(2)19;;/h3,5-8,16-17H,1,4,9-12H2,2H3;2*1H/t16-;;/m1../s1
InChIKeyASONMHUYAKCSPG-GGMCWBHBSA-N
MW347.29 g/mol
LogP2.98
Rot. Bonds5

About [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride

[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride (PubChem CID 171292898) has the molecular formula C16H24Cl2N2O2 and a molecular weight of 347.29 g/mol. Its IUPAC name is [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride
PubChem CID171292898
Molecular FormulaC16H24Cl2N2O2
Molecular Weight347.29 g/mol
Exact Mass346.12
IUPAC Name[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride
SMILESC=CC[C@H](c1ccc(OC(C)=O)cc1)N1CCNCC1.Cl.Cl
InChIInChI=1S/C16H22N2O2.2ClH/c1-3-4-16(18-11-9-17-10-12-18)14-5-7-15(8-6-14)20-13(2)19;;/h3,5-8,16-17H,1,4,9-12H2,2H3;2*1H/t16-;;/m1../s1
InChIKeyASONMHUYAKCSPG-GGMCWBHBSA-N
XLogP2.98
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.29
LogP ≤ 52.98
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-[(1S)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171280300
[4-[(1R)-2-cyano-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171306974
1-[(1R)-1-[4-(trifluoromethoxy)phenyl]but-3-enyl]piperazine;hydrochloride
CID 171170883
1-[(1R)-1-(4-methylphenyl)but-3-enyl]piperazine
CID 171294160
1-[(1S)-1-(4-ethylphenyl)but-3-enyl]piperazine;dihydrochloride
CID 171281149
1-[(1R)-1-(4-ethylphenyl)but-3-enyl]piperazine
CID 171293770
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
1-[(1S)-2-fluoro-1-(4-methoxyphenyl)ethyl]piperazine;hydrochloride
CID 171181752
[2-methoxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171293582
1-[(1S)-1-[4-[4-(trifluoromethyl)phenyl]phenyl]but-3-enyl]piperazine;hydrochloride
CID 171167114
(2R)-2-(4-methoxyphenyl)-2-piperazin-1-ylethanol;hydrochloride
CID 171183352
[3-[(1S)-2-hydroxy-1-piperazin-1-ylethyl]phenyl] acetate;hydrochloride
CID 171183093

Frequently Asked Questions

What is the IUPAC name of [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride?
The IUPAC name of [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride (CID 171292898) is [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride.
What is the SMILES notation for [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride?
The canonical SMILES for [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride is C=CC[C@H](c1ccc(OC(C)=O)cc1)N1CCNCC1.Cl.Cl.
What is the InChIKey of [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride?
The InChIKey is ASONMHUYAKCSPG-GGMCWBHBSA-N. The full InChI is InChI=1S/C16H22N2O2.2ClH/c1-3-4-16(18-11-9-17-10-12-18)14-5-7-15(8-6-14)20-13(2)19;;/h3,5-8,16-17H,1,4,9-12H2,2H3;2*1H/t16-;;/m1../s1.
What are the key properties of [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride?
[4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride has a molecular weight of 347.29 g/mol, XLogP of 2.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1R)-1-piperazin-1-ylbut-3-enyl]phenyl] acetate;dihydrochloride is sourced from PubChem (CID 171292898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).