4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol

C21H28N2O3S — CID 45196811

IUPAC4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/CN2CCN(Cc3cccs3)C(CCO)C2)ccc1O
InChIInChI=1S/C21H28N2O3S/c1-26-21-14-17(6-7-20(21)25)4-2-9-22-10-11-23(18(15-22)8-12-24)16-19-5-3-13-27-19/h2-7,13-14,18,24-25H,8-12,15-16H2,1H3/b4-2+
InChIKeyJTDKMMPDKUDJDG-DUXPYHPUSA-N
MW388.53 g/mol
LogP3.04
Rot. Bonds8

About 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol

4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol (PubChem CID 45196811) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol.

Molecular Properties

Compound Name4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol
PubChem CID45196811
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol
SMILESCOc1cc(/C=C/CN2CCN(Cc3cccs3)C(CCO)C2)ccc1O
InChIInChI=1S/C21H28N2O3S/c1-26-21-14-17(6-7-20(21)25)4-2-9-22-10-11-23(18(15-22)8-12-24)16-19-5-3-13-27-19/h2-7,13-14,18,24-25H,8-12,15-16H2,1H3/b4-2+
InChIKeyJTDKMMPDKUDJDG-DUXPYHPUSA-N
XLogP3.04
TPSA56.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol with MolForge

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Related Compounds

2-[4-[(E)-3-(furan-2-yl)prop-2-enyl]-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
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2-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]-5-methoxyphenol
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methyl 4-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]benzoate
CID 29217472
1-[4-[[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]methyl]thiophen-2-yl]ethanone
CID 45232287
2-[(2R)-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-1-[(6-methyl-2-pyridinyl)methyl]piperazin-2-yl]ethanol
CID 98649064
2-[(2R)-1-[(4-fluorophenyl)methyl]-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 51723799
2-[(2R)-1-[(4-ethoxyphenyl)methyl]-4-[(E)-3-(4-methoxyphenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 93233449
2-[(2S)-1-(thiophen-2-ylmethyl)-4-(thiophen-3-ylmethyl)piperazin-2-yl]ethanol
CID 51634081
2-[(2R)-4-[(E)-3-(2-methoxyphenyl)prop-2-enyl]-1-[(5-methylfuran-2-yl)methyl]piperazin-2-yl]ethanol
CID 93233467
4-[[(3S)-3-(2-hydroxyethyl)-4-[(3-methoxyphenyl)methyl]piperazin-1-yl]methyl]-2-methoxyphenol
CID 29208692
2-[1-[(2-ethoxyphenyl)methyl]-4-[(E)-3-(4-fluorophenyl)prop-2-enyl]piperazin-2-yl]ethanol
CID 45171309
2-[(2S)-4-(1H-pyrazol-5-ylmethyl)-1-(thiophen-2-ylmethyl)piperazin-2-yl]ethanol
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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol?
The IUPAC name of 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol (CID 45196811) is 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol.
What is the SMILES notation for 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol?
The canonical SMILES for 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol is COc1cc(/C=C/CN2CCN(Cc3cccs3)C(CCO)C2)ccc1O.
What is the InChIKey of 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol?
The InChIKey is JTDKMMPDKUDJDG-DUXPYHPUSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-26-21-14-17(6-7-20(21)25)4-2-9-22-10-11-23(18(15-22)8-12-24)16-19-5-3-13-27-19/h2-7,13-14,18,24-25H,8-12,15-16H2,1H3/b4-2+.
What are the key properties of 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol?
4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol has a molecular weight of 388.53 g/mol, XLogP of 3.04, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[3-(2-hydroxyethyl)-4-(thiophen-2-ylmethyl)piperazin-1-yl]prop-1-enyl]-2-methoxyphenol is sourced from PubChem (CID 45196811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).