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

C22H26N2O3 — CID 108535845

IUPAC2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1C
InChIInChI=1S/C22H26N2O3/c1-16-8-9-19(14-18(16)3)27-15-21(25)23-10-12-24(13-11-23)22(26)20-7-5-4-6-17(20)2/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWXTMMSZQWLCFBX-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.98
Rot. Bonds4

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

2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (PubChem CID 108535845) has the molecular formula C22H26N2O3 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
PubChem CID108535845
Molecular FormulaC22H26N2O3
Molecular Weight366.46 g/mol
Exact Mass366.19
IUPAC Name2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1C
InChIInChI=1S/C22H26N2O3/c1-16-8-9-19(14-18(16)3)27-15-21(25)23-10-12-24(13-11-23)22(26)20-7-5-4-6-17(20)2/h4-9,14H,10-13,15H2,1-3H3
InChIKeyWXTMMSZQWLCFBX-UHFFFAOYSA-N
XLogP2.98
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-fluorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 110818136
1-[4-(2-methylbenzoyl)-1,4-diazepan-1-yl]-2-phenoxyethanone
CID 110798222
1-[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 108535820
2-(3,4-dimethylphenoxy)-1-[4-(3-fluorobenzoyl)piperazin-1-yl]ethanone
CID 32522055
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 108568804
2-(3,4-dimethylphenoxy)-1-[4-(4-pyrrol-1-ylbenzoyl)piperazin-1-yl]ethanone
CID 108535822
benzyl 4-[2-(3,4-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568813
2-[4-[2-(4-methylphenoxy)acetyl]piperazine-1-carbonyl]benzoic acid
CID 2050356
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-(2,4-dichlorophenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone
CID 108536091
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
1-[4-[2-(3,4-dimethylphenoxy)acetyl]piperazin-1-yl]-2-(4-propylphenoxy)ethanone
CID 108535804

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone (CID 108535845) is 2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCN(C(=O)c3ccccc3C)CC2)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
The InChIKey is WXTMMSZQWLCFBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O3/c1-16-8-9-19(14-18(16)3)27-15-21(25)23-10-12-24(13-11-23)22(26)20-7-5-4-6-17(20)2/h4-9,14H,10-13,15H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[4-(2-methylbenzoyl)piperazin-1-yl]ethanone has a molecular weight of 366.46 g/mol, XLogP of 2.98, 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-(2-methylbenzoyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 108535845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).