2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone

C22H27FN2O3 — CID 46445331

IUPAC2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H27FN2O3/c1-17-2-8-21(9-3-17)28-16-20(26)15-24-10-12-25(13-11-24)22(27)14-18-4-6-19(23)7-5-18/h2-9,20,26H,10-16H2,1H3
InChIKeyRXWYCMFTCDVLJW-UHFFFAOYSA-N
MW386.47 g/mol
LogP2.26
Rot. Bonds7

About 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone

2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone (PubChem CID 46445331) has the molecular formula C22H27FN2O3 and a molecular weight of 386.47 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone
PubChem CID46445331
Molecular FormulaC22H27FN2O3
Molecular Weight386.47 g/mol
Exact Mass386.20
IUPAC Name2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C22H27FN2O3/c1-17-2-8-21(9-3-17)28-16-20(26)15-24-10-12-25(13-11-24)22(27)14-18-4-6-19(23)7-5-18/h2-9,20,26H,10-16H2,1H3
InChIKeyRXWYCMFTCDVLJW-UHFFFAOYSA-N
XLogP2.26
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.47
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-fluorophenyl)-1-[4-[(2R)-2-hydroxybutyl]piperazin-1-yl]ethanone
CID 95337967
[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-phenylmethanone
CID 31591068
(2R)-1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol
CID 8741482
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
2-(4-ethoxyphenyl)-1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]ethanone
CID 95348538
1-(4-methylphenoxy)-3-(4-propan-2-ylpiperazin-1-yl)propan-2-ol
CID 86928518
1-(4-methylphenoxy)-3-(4-methylpiperazin-1-yl)propan-2-ol;dihydrochloride
CID 18593236
1-(4-chlorophenoxy)-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3859453
1-(4-methoxyphenoxy)-3-[4-[(4-methylphenyl)methyl]piperazin-1-yl]propan-2-ol
CID 3388778
[4-[(2R)-3-(4-fluorophenoxy)-2-hydroxypropyl]piperazin-1-yl]-(furan-3-yl)methanone
CID 34955644
(2S)-1-[4-(2-hydroxyethyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol
CID 29124618
1-(4-methylphenoxy)-3-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]propan-2-ol
CID 46798025

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone (CID 46445331) is 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone is Cc1ccc(OCC(O)CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone?
The InChIKey is RXWYCMFTCDVLJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O3/c1-17-2-8-21(9-3-17)28-16-20(26)15-24-10-12-25(13-11-24)22(27)14-18-4-6-19(23)7-5-18/h2-9,20,26H,10-16H2,1H3.
What are the key properties of 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone?
2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone has a molecular weight of 386.47 g/mol, XLogP of 2.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-1-[4-[2-hydroxy-3-(4-methylphenoxy)propyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 46445331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).