2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone

C14H19ClN2O2 — CID 119580291

IUPAC2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)cccc1OCC(=O)N1CCNC(C)C1
InChIInChI=1S/C14H19ClN2O2/c1-10-8-17(7-6-16-10)14(18)9-19-13-5-3-4-12(15)11(13)2/h3-5,10,16H,6-9H2,1-2H3
InChIKeyFDXGWYBNCFFEAF-UHFFFAOYSA-N
MW282.77 g/mol
LogP1.85
Rot. Bonds3

About 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone

2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone (PubChem CID 119580291) has the molecular formula C14H19ClN2O2 and a molecular weight of 282.77 g/mol. Its IUPAC name is 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
PubChem CID119580291
Molecular FormulaC14H19ClN2O2
Molecular Weight282.77 g/mol
Exact Mass282.11
IUPAC Name2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone
SMILESCc1c(Cl)cccc1OCC(=O)N1CCNC(C)C1
InChIInChI=1S/C14H19ClN2O2/c1-10-8-17(7-6-16-10)14(18)9-19-13-5-3-4-12(15)11(13)2/h3-5,10,16H,6-9H2,1-2H3
InChIKeyFDXGWYBNCFFEAF-UHFFFAOYSA-N
XLogP1.85
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.77
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
2-(2-ethylphenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124684295
2-(2-ethylphenoxy)-1-[(3R)-3-methylpiperazin-1-yl]ethanone
CID 124620495
1-(3-methylpiperazin-1-yl)-2-(2-phenylphenoxy)ethanone;hydrochloride
CID 119576784
2-(4-chlorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 81426221
2-(3-chloro-2-methylphenoxy)-1-[4-(methylamino)piperidin-1-yl]ethanone
CID 119563520
2-(2,4-difluorophenoxy)-1-[(3S)-3-methylpiperazin-1-yl]ethanone
CID 124694108
2-(2-butan-2-ylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119579471
2-(2,3-dimethylphenoxy)-1-piperazin-1-ylethanone
CID 9156518
(2,6-dichlorophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81426391
2-(2-chlorophenyl)-1-(3-methylpiperazin-1-yl)ethanone
CID 65449559
1-(3-methylpiperazin-1-yl)-2-(5-methyl-2-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119577423

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone (CID 119580291) is 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone is Cc1c(Cl)cccc1OCC(=O)N1CCNC(C)C1.
What is the InChIKey of 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone?
The InChIKey is FDXGWYBNCFFEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2/c1-10-8-17(7-6-16-10)14(18)9-19-13-5-3-4-12(15)11(13)2/h3-5,10,16H,6-9H2,1-2H3.
What are the key properties of 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone?
2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone has a molecular weight of 282.77 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-2-methylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 119580291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).