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

C21H27N3O2 — CID 17013544

IUPAC2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(CCc3ccccn3)CC2)c1C
InChIInChI=1S/C21H27N3O2/c1-17-6-5-8-20(18(17)2)26-16-21(25)24-14-12-23(13-15-24)11-9-19-7-3-4-10-22-19/h3-8,10H,9,11-16H2,1-2H3
InChIKeyZGDLVJTZSBQLIB-UHFFFAOYSA-N
MW353.47 g/mol
LogP2.46
Rot. Bonds6

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

2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone (PubChem CID 17013544) has the molecular formula C21H27N3O2 and a molecular weight of 353.47 g/mol. Its IUPAC name is 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
PubChem CID17013544
Molecular FormulaC21H27N3O2
Molecular Weight353.47 g/mol
Exact Mass353.21
IUPAC Name2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
SMILESCc1cccc(OCC(=O)N2CCN(CCc3ccccn3)CC2)c1C
InChIInChI=1S/C21H27N3O2/c1-17-6-5-8-20(18(17)2)26-16-21(25)24-14-12-23(13-15-24)11-9-19-7-3-4-10-22-19/h3-8,10H,9,11-16H2,1-2H3
InChIKeyZGDLVJTZSBQLIB-UHFFFAOYSA-N
XLogP2.46
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dimethylphenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 934031
2-(5-methyl-2-propan-2-ylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984767
2-(2,4-dichlorophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 19119293
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
2-(4-chloro-3-methylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984605
1-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]propan-1-one
CID 108535733
2-[4-[2-(2,3-dimethylphenoxy)acetyl]piperazin-1-yl]acetamide
CID 37387185
2-(4-nitrophenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone
CID 17013540
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
1-[4-(1,3-benzothiazol-2-ylmethyl)piperazin-1-yl]-2-(2,3-dimethylphenoxy)ethanone
CID 9237723
N-[1-[2-(2,3-dimethylphenoxy)acetyl]piperidin-4-yl]pyridine-2-carboxamide
CID 108557840
2-(2,3-dimethylphenoxy)-1-[4-(2-fluorobenzoyl)piperazin-1-yl]ethanone
CID 108533699

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone (CID 17013544) is 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone is Cc1cccc(OCC(=O)N2CCN(CCc3ccccn3)CC2)c1C.
What is the InChIKey of 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone?
The InChIKey is ZGDLVJTZSBQLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2/c1-17-6-5-8-20(18(17)2)26-16-21(25)24-14-12-23(13-15-24)11-9-19-7-3-4-10-22-19/h3-8,10H,9,11-16H2,1-2H3.
What are the key properties of 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone?
2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone has a molecular weight of 353.47 g/mol, XLogP of 2.46, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenoxy)-1-[4-(2-pyridin-2-ylethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17013544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).