1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one

C17H24N2O3 — CID 108535733

IUPAC1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)COc2cccc(C)c2C)CC1
InChIInChI=1S/C17H24N2O3/c1-4-16(20)18-8-10-19(11-9-18)17(21)12-22-15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3
InChIKeyBERBGCAFHYQASA-UHFFFAOYSA-N
MW304.39 g/mol
LogP1.76
Rot. Bonds4

About 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one

1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one (PubChem CID 108535733) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
PubChem CID108535733
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
SMILESCCC(=O)N1CCN(C(=O)COc2cccc(C)c2C)CC1
InChIInChI=1S/C17H24N2O3/c1-4-16(20)18-8-10-19(11-9-18)17(21)12-22-15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3
InChIKeyBERBGCAFHYQASA-UHFFFAOYSA-N
XLogP1.76
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
butyl 4-[2-(2,3-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 108568741
1-(4-aminopiperidin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 82042517
1-(4-cyclopentylpiperazin-1-yl)-2-(2,3-dimethylphenoxy)ethanone
CID 18456277
2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699
1-[4-(4-tert-butylbenzoyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 108535718
2-(2,3-dimethylphenoxy)-1-(3-hydroxypyrrolidin-1-yl)ethanone
CID 55132312
2-(2,3-dimethylphenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]ethanone
CID 138623960
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The IUPAC name of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one (CID 108535733) is 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one is CCC(=O)N1CCN(C(=O)COc2cccc(C)c2C)CC1.
What is the InChIKey of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
The InChIKey is BERBGCAFHYQASA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-4-16(20)18-8-10-19(11-9-18)17(21)12-22-15-7-5-6-13(2)14(15)3/h5-7H,4,8-12H2,1-3H3.
What are the key properties of 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one?
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one has a molecular weight of 304.39 g/mol, XLogP of 1.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 108535733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).