3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one

C24H28N2O3 — CID 45196251

IUPAC3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCN(CCc3ccccc3)C(CCO)C2)coc2ccccc12
InChIInChI=1S/C24H28N2O3/c27-15-11-21-17-25(13-14-26(21)12-10-19-6-2-1-3-7-19)16-20-18-29-23-9-5-4-8-22(23)24(20)28/h1-9,18,21,27H,10-17H2
InChIKeyXXRYJRJXQPKROL-UHFFFAOYSA-N
MW392.50 g/mol
LogP2.90
Rot. Bonds7

About 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one

3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one (PubChem CID 45196251) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one.

Molecular Properties

Compound Name3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one
PubChem CID45196251
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one
SMILESO=c1c(CN2CCN(CCc3ccccc3)C(CCO)C2)coc2ccccc12
InChIInChI=1S/C24H28N2O3/c27-15-11-21-17-25(13-14-26(21)12-10-19-6-2-1-3-7-19)16-20-18-29-23-9-5-4-8-22(23)24(20)28/h1-9,18,21,27H,10-17H2
InChIKeyXXRYJRJXQPKROL-UHFFFAOYSA-N
XLogP2.90
TPSA56.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2R)-4-[(2,3-difluorophenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 30735774
2-[(2R)-1-(2-phenylethyl)-4-[(2-prop-2-enoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 29185332
3-[[(3S)-3-(2-hydroxyethyl)-4-(thiophen-3-ylmethyl)piperazin-1-yl]methyl]-6-methylchromen-4-one
CID 30733320
2-[4-[(2-aminopyrimidin-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45172266
N-[4-[[(3R)-3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]phenyl]acetamide
CID 93233392
2-[4-[(2-methylsulfanylpyrimidin-5-yl)methyl]-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45248351
2-[4-[(2,4-difluorophenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 56707189
2-[1-(3-phenylpropyl)-4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
CID 45211000
2-[(2S)-4-[(2,3-dimethoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl]ethanol
CID 29212312
2-[4-(oxan-4-yl)-1-(2-phenylethyl)piperazin-2-yl]ethanol
CID 45188465
2-[(2R)-1-(2-phenylethyl)-4-[(1-pyrimidin-2-ylpyrrol-2-yl)methyl]piperazin-2-yl]ethanol
CID 92764853
4-chloro-2-[[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl]phenol
CID 45219951

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one?
The IUPAC name of 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one (CID 45196251) is 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one.
What is the SMILES notation for 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one?
The canonical SMILES for 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one is O=c1c(CN2CCN(CCc3ccccc3)C(CCO)C2)coc2ccccc12.
What is the InChIKey of 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one?
The InChIKey is XXRYJRJXQPKROL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3/c27-15-11-21-17-25(13-14-26(21)12-10-19-6-2-1-3-7-19)16-20-18-29-23-9-5-4-8-22(23)24(20)28/h1-9,18,21,27H,10-17H2.
What are the key properties of 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one?
3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one has a molecular weight of 392.50 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl]chromen-4-one is sourced from PubChem (CID 45196251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).