2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone

C21H23FN2O3 — CID 32522055

IUPAC2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C21H23FN2O3/c1-15-6-7-19(12-16(15)2)27-14-20(25)23-8-10-24(11-9-23)21(26)17-4-3-5-18(22)13-17/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyFNCONZJGXUUMFB-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.81
Rot. Bonds4

About 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 32522055) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID32522055
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1C
InChIInChI=1S/C21H23FN2O3/c1-15-6-7-19(12-16(15)2)27-14-20(25)23-8-10-24(11-9-23)21(26)17-4-3-5-18(22)13-17/h3-7,12-13H,8-11,14H2,1-2H3
InChIKeyFNCONZJGXUUMFB-UHFFFAOYSA-N
XLogP2.81
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-naphthalen-2-yloxyethanone
CID 1072053
1-(4-benzoylpiperazin-1-yl)-2-(3-fluorophenoxy)ethanone
CID 8501561
1-[4-(3-fluorobenzoyl)piperazin-1-yl]-2-(4-nitrophenoxy)ethanone
CID 32521070
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108535845
2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 108535822
2-(3-fluorophenoxy)-1-[4-(pyridine-4-carbonyl)piperazin-1-yl]ethanone
CID 110818418
1-[4-(3-methylbenzoyl)piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 110294235
2-(3,4-dimethylphenyl)-1-[4-(3-fluorobenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110808116
3-(3,4-dimethylphenoxy)-1-[4-[3-(trifluoromethyl)benzoyl]piperazin-1-yl]propan-1-one
CID 55747101
1-[4-(3,4-dimethylbenzoyl)piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535900
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
2-(3,4-dimethylphenoxy)-1-[4-[2-(4-fluorophenyl)ethyl]piperazin-1-yl]ethanone
CID 110308570

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone (CID 32522055) is 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3cccc(F)c3)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is FNCONZJGXUUMFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-15-6-7-19(12-16(15)2)27-14-20(25)23-8-10-24(11-9-23)21(26)17-4-3-5-18(22)13-17/h3-7,12-13H,8-11,14H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone has a molecular weight of 370.42 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 32522055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).