1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

C21H25FN2O3 — CID 9452417

IUPAC1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H25FN2O3/c1-26-19-7-8-20(27-2)17(14-19)15-23-9-11-24(12-10-23)21(25)13-16-3-5-18(22)6-4-16/h3-8,14H,9-13,15H2,1-2H3
InChIKeyGHQHLTCSAZDBOL-UHFFFAOYSA-N
MW372.44 g/mol
LogP2.73
Rot. Bonds6

About 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone

1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (PubChem CID 9452417) has the molecular formula C21H25FN2O3 and a molecular weight of 372.44 g/mol. Its IUPAC name is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

Compound Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
PubChem CID9452417
Molecular FormulaC21H25FN2O3
Molecular Weight372.44 g/mol
Exact Mass372.18
IUPAC Name1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone
SMILESCOc1ccc(OC)c(CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1
InChIInChI=1S/C21H25FN2O3/c1-26-19-7-8-20(27-2)17(14-19)15-23-9-11-24(12-10-23)21(25)13-16-3-5-18(22)6-4-16/h3-8,14H,9-13,15H2,1-2H3
InChIKeyGHQHLTCSAZDBOL-UHFFFAOYSA-N
XLogP2.73
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(3,4-difluorophenyl)-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]-1,4-diazepan-1-yl]ethanone
CID 139599796
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]-2-(4-fluorophenyl)ethanone
CID 108544494
1-[4-[(2-methoxy-5-methylphenyl)methyl]piperazin-1-yl]-2-(3-methoxyphenyl)ethanone
CID 31717507
1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 113074066
1-(4-acetylpiperazin-1-yl)-2-(2,5-dimethoxyphenyl)ethanone
CID 78821506
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
2-cyclohexyl-1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 55330434
2-(2,5-dimethoxyphenyl)-1-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78806167
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943
1-[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 55655794
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The IUPAC name of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone (CID 9452417) is 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone.
What is the SMILES notation for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The canonical SMILES for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is COc1ccc(OC)c(CN2CCN(C(=O)Cc3ccc(F)cc3)CC2)c1.
What is the InChIKey of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
The InChIKey is GHQHLTCSAZDBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O3/c1-26-19-7-8-20(27-2)17(14-19)15-23-9-11-24(12-10-23)21(25)13-16-3-5-18(22)6-4-16/h3-8,14H,9-13,15H2,1-2H3.
What are the key properties of 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone?
1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone has a molecular weight of 372.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2,5-dimethoxyphenyl)methyl]piperazin-1-yl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 9452417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).