[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride

C17H28Cl2N2O3 — CID 171282809

IUPAC[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N2CCNCC2)C(C)(C)C)cc1O.Cl.Cl
InChIInChI=1S/C17H26N2O3.2ClH/c1-12(20)22-15-6-5-13(11-14(15)21)16(17(2,3)4)19-9-7-18-8-10-19;;/h5-6,11,16,18,21H,7-10H2,1-4H3;2*1H/t16-;;/m1../s1
InChIKeyIFDWTWLHDUUMRB-GGMCWBHBSA-N
MW379.33 g/mol
LogP3.15
Rot. Bonds3

About [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride

[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride (PubChem CID 171282809) has the molecular formula C17H28Cl2N2O3 and a molecular weight of 379.33 g/mol. Its IUPAC name is [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride.

Molecular Properties

Compound Name[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
PubChem CID171282809
Molecular FormulaC17H28Cl2N2O3
Molecular Weight379.33 g/mol
Exact Mass378.15
IUPAC Name[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride
SMILESCC(=O)Oc1ccc([C@@H](N2CCNCC2)C(C)(C)C)cc1O.Cl.Cl
InChIInChI=1S/C17H26N2O3.2ClH/c1-12(20)22-15-6-5-13(11-14(15)21)16(17(2,3)4)19-9-7-18-8-10-19;;/h5-6,11,16,18,21H,7-10H2,1-4H3;2*1H/t16-;;/m1../s1
InChIKeyIFDWTWLHDUUMRB-GGMCWBHBSA-N
XLogP3.15
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.33
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate
CID 171295428
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
5-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol
CID 171273410
[4-[(1R)-2,2-difluoro-1-piperazin-1-ylethyl]-2-hydroxyphenyl] acetate
CID 171282782
[4-[(R)-cyclopropyl(piperazin-1-yl)methyl]-2-hydroxyphenyl] acetate
CID 171295408
[2-hydroxy-4-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenyl] acetate;dihydrochloride
CID 171310476
[2-hydroxy-4-[(1R)-3-methyl-1-piperazin-1-ylbutyl]phenyl] acetate
CID 171295426
[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552
[2-hydroxy-4-[(1R)-1-piperazin-1-ylpent-4-enyl]phenyl] acetate;dihydrochloride
CID 171295431
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171190166
4-[(1R)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-fluorophenol;hydrochloride
CID 171168105
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride?
The IUPAC name of [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride (CID 171282809) is [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride.
What is the SMILES notation for [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride?
The canonical SMILES for [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride is CC(=O)Oc1ccc([C@@H](N2CCNCC2)C(C)(C)C)cc1O.Cl.Cl.
What is the InChIKey of [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride?
The InChIKey is IFDWTWLHDUUMRB-GGMCWBHBSA-N. The full InChI is InChI=1S/C17H26N2O3.2ClH/c1-12(20)22-15-6-5-13(11-14(15)21)16(17(2,3)4)19-9-7-18-8-10-19;;/h5-6,11,16,18,21H,7-10H2,1-4H3;2*1H/t16-;;/m1../s1.
What are the key properties of [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride?
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride has a molecular weight of 379.33 g/mol, XLogP of 3.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-hydroxyphenyl] acetate;dihydrochloride is sourced from PubChem (CID 171282809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).