2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

C20H32N2O3 — CID 45226674

IUPAC2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cccc(OCCO)c2)CC1CCO
InChIInChI=1S/C20H32N2O3/c1-17(2)6-8-22-10-9-21(16-19(22)7-11-23)15-18-4-3-5-20(14-18)25-13-12-24/h3-6,14,19,23-24H,7-13,15-16H2,1-2H3
InChIKeyNJXAFCOASJERIY-UHFFFAOYSA-N
MW348.49 g/mol
LogP1.89
Rot. Bonds9

About 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol

2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (PubChem CID 45226674) has the molecular formula C20H32N2O3 and a molecular weight of 348.49 g/mol. Its IUPAC name is 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.

Molecular Properties

Compound Name2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
PubChem CID45226674
Molecular FormulaC20H32N2O3
Molecular Weight348.49 g/mol
Exact Mass348.24
IUPAC Name2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
SMILESCC(C)=CCN1CCN(Cc2cccc(OCCO)c2)CC1CCO
InChIInChI=1S/C20H32N2O3/c1-17(2)6-8-22-10-9-21(16-19(22)7-11-23)15-18-4-3-5-20(14-18)25-13-12-24/h3-6,14,19,23-24H,7-13,15-16H2,1-2H3
InChIKeyNJXAFCOASJERIY-UHFFFAOYSA-N
XLogP1.89
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.49
LogP ≤ 51.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(2S)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 51635094
2-[4-[(3-fluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 45221119
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 45243889
2-[(2R)-4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98571195
1-[3-[[(3S)-3-(2-hydroxyethyl)-4-(3-methylbut-2-enyl)piperazin-1-yl]methyl]phenyl]ethanone
CID 30722188
2-[1-cyclohexyl-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45233355
2-[1-[(2-fluoro-4-methoxyphenyl)methyl]-4-[[3-(2-hydroxyethoxy)phenyl]methyl]piperazin-2-yl]ethanol
CID 45208333
2-[3-[[(1S,5R)-6-(3-methylbut-2-enyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]methyl]phenoxy]ethanol
CID 70731413
2-[(2S)-4-[(3,5-difluorophenyl)methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol
CID 29029362
2-[4-[[4-(2-hydroxyethoxy)phenyl]methyl]-1-(2-methylpropyl)piperazin-2-yl]ethanol
CID 45238451
2-[(2S)-1-(3-methylbut-2-enyl)-4-[(4-methylsulfanylphenyl)methyl]piperazin-2-yl]ethanol
CID 51627016
2-[(2R)-1-cyclopentyl-4-[(3-ethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 51901392

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The IUPAC name of 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol (CID 45226674) is 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol.
What is the SMILES notation for 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The canonical SMILES for 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is CC(C)=CCN1CCN(Cc2cccc(OCCO)c2)CC1CCO.
What is the InChIKey of 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
The InChIKey is NJXAFCOASJERIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O3/c1-17(2)6-8-22-10-9-21(16-19(22)7-11-23)15-18-4-3-5-20(14-18)25-13-12-24/h3-6,14,19,23-24H,7-13,15-16H2,1-2H3.
What are the key properties of 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol?
2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol has a molecular weight of 348.49 g/mol, XLogP of 1.89, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-(2-hydroxyethoxy)phenyl]methyl]-1-(3-methylbut-2-enyl)piperazin-2-yl]ethanol is sourced from PubChem (CID 45226674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).