1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one

C21H25FN2O3 — CID 131910721

IUPAC1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCC(O)C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN2O3/c1-16-4-2-3-5-20(16)27-15-19(25)21(26)24-12-10-23(11-13-24)14-17-6-8-18(22)9-7-17/h2-9,19,25H,10-15H2,1H3
InChIKeySRHIIRTWTRFTBM-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.22
Rot. Bonds6

About 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one

1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one (PubChem CID 131910721) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one.

Molecular Properties

Compound Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
PubChem CID131910721
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
SMILESCc1ccccc1OCC(O)C(=O)N1CCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H25FN2O3/c1-16-4-2-3-5-20(16)27-15-19(25)21(26)24-12-10-23(11-13-24)14-17-6-8-18(22)9-7-17/h2-9,19,25H,10-15H2,1H3
InChIKeySRHIIRTWTRFTBM-UHFFFAOYSA-N
XLogP2.22
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-hydroxy-3-(2-methylphenoxy)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propanamide
CID 125161906
1-[4-(5-chloro-2-pyridinyl)piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one
CID 131935960
2-(2-methylphenoxy)-1-[4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanone
CID 19297256
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-(2-methylphenoxy)propan-2-ol
CID 3747865
2,4-bis[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-1,5-bis(2-methylphenoxy)pentan-3-one
CID 174716687
8-[(2R)-2-hydroxy-3-(2-methylphenoxy)propanoyl]-1-methyl-1,8-diazaspiro[4.5]decan-2-one
CID 125165060
2-amino-4-[4-[2-hydroxy-3-(2-methylphenoxy)propanoyl]piperazin-1-yl]-1H-pyrimidin-6-one
CID 136665303
2-hydroxy-3-(2-methylphenoxy)-1-(3-morpholin-4-ylazetidin-1-yl)propan-1-one
CID 91766344
8-[(2S)-2-hydroxy-3-(2-methylphenoxy)propanoyl]-3-methyl-1-oxa-3,8-diazaspiro[4.5]decan-2-one
CID 95870119
(2R)-1-(4-benzylpiperazin-1-yl)-2-(4-fluorophenoxy)butan-1-one
CID 30390452
1-(4-benzylpiperazin-1-yl)-2-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 17496772
2-(4-chloro-3-methylpyrazol-1-yl)-1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-1-one
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one?
The IUPAC name of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one (CID 131910721) is 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one.
What is the SMILES notation for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one?
The canonical SMILES for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one is Cc1ccccc1OCC(O)C(=O)N1CCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one?
The InChIKey is SRHIIRTWTRFTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-16-4-2-3-5-20(16)27-15-19(25)21(26)24-12-10-23(11-13-24)14-17-6-8-18(22)9-7-17/h2-9,19,25H,10-15H2,1H3.
What are the key properties of 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one?
1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one has a molecular weight of 372.44 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-2-hydroxy-3-(2-methylphenoxy)propan-1-one is sourced from PubChem (CID 131910721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).