1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone

C21H25FN2O2 — CID 95782147

IUPAC1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCC[C@H]1CN(Cc2ccccc2)CCN1C(=O)COc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O2/c1-2-19-15-23(14-17-6-4-3-5-7-17)12-13-24(19)21(25)16-26-20-10-8-18(22)9-11-20/h3-11,19H,2,12-16H2,1H3/t19-/m0/s1
InChIKeyWGCMJUULIXAHPL-IBGZPJMESA-N
MW356.44 g/mol
LogP3.33
Rot. Bonds6

About 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone

1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone (PubChem CID 95782147) has the molecular formula C21H25FN2O2 and a molecular weight of 356.44 g/mol. Its IUPAC name is 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone.

Molecular Properties

Compound Name1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
PubChem CID95782147
Molecular FormulaC21H25FN2O2
Molecular Weight356.44 g/mol
Exact Mass356.19
IUPAC Name1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
SMILESCC[C@H]1CN(Cc2ccccc2)CCN1C(=O)COc1ccc(F)cc1
InChIInChI=1S/C21H25FN2O2/c1-2-19-15-23(14-17-6-4-3-5-7-17)12-13-24(19)21(25)16-26-20-10-8-18(22)9-11-20/h3-11,19H,2,12-16H2,1H3/t19-/m0/s1
InChIKeyWGCMJUULIXAHPL-IBGZPJMESA-N
XLogP3.33
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.44
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 95782146
1-[(2S)-2-butyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-(4-chlorophenoxy)ethanone
CID 57123213
(2S)-4-benzyl-2-ethylpiperazine-1-carboxylic acid
CID 67131699
2-(4-chlorophenoxy)-1-[(2S)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 57041886
2-(4-chlorophenoxy)-1-[(2R,5S)-2,5-diethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 141144831
[5-chloro-2-[2-[2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]methanesulfonic acid
CID 22268136
2-(2-bromophenoxy)-1-(2,4-dibenzylpiperazin-1-yl)ethanone
CID 68669758
2-[5-chloro-2-[2-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]phenyl]ethanesulfonic acid
CID 10300543
2-(3-amino-4-chlorophenoxy)-1-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]ethanone
CID 22264287
(E)-3-(4-chlorophenyl)-1-[(2R)-2-ethyl-4-[(4-fluorophenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 141088330
1-[(2S)-4-[(4-fluorophenyl)methyl]-2-(methoxymethyl)piperazin-1-yl]ethanone
CID 141137845
1-(2-benzyl-5-methylmorpholin-4-yl)-2-(4-fluorophenoxy)ethanone
CID 110706983

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The IUPAC name of 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone (CID 95782147) is 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone.
What is the SMILES notation for 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The canonical SMILES for 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone is CC[C@H]1CN(Cc2ccccc2)CCN1C(=O)COc1ccc(F)cc1.
What is the InChIKey of 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
The InChIKey is WGCMJUULIXAHPL-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25FN2O2/c1-2-19-15-23(14-17-6-4-3-5-7-17)12-13-24(19)21(25)16-26-20-10-8-18(22)9-11-20/h3-11,19H,2,12-16H2,1H3/t19-/m0/s1.
What are the key properties of 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone?
1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone has a molecular weight of 356.44 g/mol, XLogP of 3.33, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-benzyl-2-ethylpiperazin-1-yl]-2-(4-fluorophenoxy)ethanone is sourced from PubChem (CID 95782147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).