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

C21H23FN2O3 — CID 108533699

IUPAC2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H23FN2O3/c1-15-6-5-9-19(16(15)2)27-14-20(25)23-10-12-24(13-11-23)21(26)17-7-3-4-8-18(17)22/h3-9H,10-14H2,1-2H3
InChIKeyBKGZSRDXEOVRSV-UHFFFAOYSA-N
MW370.42 g/mol
LogP2.81
Rot. Bonds4

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

2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone (PubChem CID 108533699) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
PubChem CID108533699
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(C(=O)c3ccccc3F)CC2)c1C
InChIInChI=1S/C21H23FN2O3/c1-15-6-5-9-19(16(15)2)27-14-20(25)23-10-12-24(13-11-23)21(26)17-7-3-4-8-18(17)22/h3-9H,10-14H2,1-2H3
InChIKeyBKGZSRDXEOVRSV-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

2-(2,3-dimethylphenoxy)-1-[4-(2,3,4-trifluorobenzoyl)piperazin-1-yl]ethanone
CID 108535738
2-(2,3-dimethylphenoxy)-1-[4-(2-sulfanylbenzoyl)-1,4-diazepan-1-yl]ethanone
CID 108546530
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 78849865
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
1-[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108546567
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
1-[4-(2-fluorobenzoyl)piperazin-1-yl]-2-(3-methylphenoxy)ethanone
CID 1072062
1-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 39712313
2-(4-fluorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110818136
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535718
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone (CID 108533699) is 2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(C(=O)c3ccccc3F)CC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
The InChIKey is BKGZSRDXEOVRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-15-6-5-9-19(16(15)2)27-14-20(25)23-10-12-24(13-11-23)21(26)17-7-3-4-8-18(17)22/h3-9H,10-14H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone?
2-(2,3-dimethylphenoxy)-1-[4-(2-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-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108533699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).