[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride

C18H29ClN2O4 — CID 171190166

IUPAC[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(C)(C)CO)ccc1OC(C)=O.Cl
InChIInChI=1S/C18H28N2O4.ClH/c1-13(22)24-15-6-5-14(11-16(15)23-4)17(18(2,3)12-21)20-9-7-19-8-10-20;/h5-6,11,17,19,21H,7-10,12H2,1-4H3;1H/t17-;/m0./s1
InChIKeyAYQGEGYTTDJDFW-LMOVPXPDSA-N
MW372.89 g/mol
LogP2.01
Rot. Bonds6

About [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride

[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride (PubChem CID 171190166) has the molecular formula C18H29ClN2O4 and a molecular weight of 372.89 g/mol. Its IUPAC name is [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride.

Molecular Properties

Compound Name[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
PubChem CID171190166
Molecular FormulaC18H29ClN2O4
Molecular Weight372.89 g/mol
Exact Mass372.18
IUPAC Name[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
SMILESCOc1cc([C@H](N2CCNCC2)C(C)(C)CO)ccc1OC(C)=O.Cl
InChIInChI=1S/C18H28N2O4.ClH/c1-13(22)24-15-6-5-14(11-16(15)23-4)17(18(2,3)12-21)20-9-7-19-8-10-20;/h5-6,11,17,19,21H,7-10,12H2,1-4H3;1H/t17-;/m0./s1
InChIKeyAYQGEGYTTDJDFW-LMOVPXPDSA-N
XLogP2.01
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.89
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-3-(3,4-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190444
[4-[(1S)-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;dihydrochloride
CID 171280958
[4-[(1S)-2,2-difluoro-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate
CID 171190163
[2-methoxy-4-[(1S)-2,2,2-trifluoro-1-piperazin-1-ylethyl]phenyl] acetate;dihydrochloride
CID 171293552
5-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenol;hydrochloride
CID 171189857
(3R)-3-(4-chloro-3-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171190736
(3R)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171178840
[4-[(1R)-2-hydroxy-1-piperazin-1-ylethyl]-2-methoxyphenyl] acetate
CID 171183530
(3S)-3-(3-fluoro-4-methoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol
CID 171175450
[4-[(1R)-3-hydroxy-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride
CID 171189215
[2-methoxy-4-[(1R)-1-piperazin-1-ylpropyl]phenyl] acetate
CID 171293547
(3S)-3-(4-bromo-3,5-dimethoxyphenyl)-2,2-dimethyl-3-piperazin-1-ylpropan-1-ol;hydrochloride
CID 171189970

Frequently Asked Questions

What is the IUPAC name of [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The IUPAC name of [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride (CID 171190166) is [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride.
What is the SMILES notation for [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The canonical SMILES for [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride is COc1cc([C@H](N2CCNCC2)C(C)(C)CO)ccc1OC(C)=O.Cl.
What is the InChIKey of [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
The InChIKey is AYQGEGYTTDJDFW-LMOVPXPDSA-N. The full InChI is InChI=1S/C18H28N2O4.ClH/c1-13(22)24-15-6-5-14(11-16(15)23-4)17(18(2,3)12-21)20-9-7-19-8-10-20;/h5-6,11,17,19,21H,7-10,12H2,1-4H3;1H/t17-;/m0./s1.
What are the key properties of [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride?
[4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride has a molecular weight of 372.89 g/mol, XLogP of 2.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S)-3-hydroxy-2,2-dimethyl-1-piperazin-1-ylpropyl]-2-methoxyphenyl] acetate;hydrochloride is sourced from PubChem (CID 171190166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).