2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone

C15H21ClN2O2 — CID 120572237

IUPAC2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCNC(C)C2C)ccc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-10-8-13(4-5-14(10)16)20-9-15(19)18-7-6-17-11(2)12(18)3/h4-5,8,11-12,17H,6-7,9H2,1-3H3
InChIKeyOJZAPWGKTBYCIV-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.24
Rot. Bonds3

About 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone

2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone (PubChem CID 120572237) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
PubChem CID120572237
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Name2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
SMILESCc1cc(OCC(=O)N2CCNC(C)C2C)ccc1Cl
InChIInChI=1S/C15H21ClN2O2/c1-10-8-13(4-5-14(10)16)20-9-15(19)18-7-6-17-11(2)12(18)3/h4-5,8,11-12,17H,6-7,9H2,1-3H3
InChIKeyOJZAPWGKTBYCIV-UHFFFAOYSA-N
XLogP2.24
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2,3-dimethylpiperazin-1-yl)-2-(3-methylphenoxy)ethanone
CID 120572759
2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethyl-1-oxo-1,4-thiazinan-4-yl)ethanone
CID 56793646
2-(3-bromophenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone
CID 120569813
1-(2,3-dimethylpiperazin-1-yl)-2-[4-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 120571561
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
2-(4-chloro-3-methylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 883850
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
2-(4-chloro-3-methylphenoxy)-1-[4-(hydroxymethyl)piperidin-1-yl]ethanone
CID 60958047
1-[2-(3,4-dimethylphenoxy)acetyl]-2-methylpyrrolidine-3-carboxylic acid
CID 79371658
2-(4-chloro-3-methylphenoxy)-1-(3-hydroxy-4-methylpiperidin-1-yl)ethanone
CID 103900231
2-(4-chloro-3-methylphenoxy)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741845
1-[2-(1-aminoethyl)piperidin-1-yl]-2-(4-chloro-3-methylphenoxy)ethanone
CID 119436188

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone (CID 120572237) is 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone is Cc1cc(OCC(=O)N2CCNC(C)C2C)ccc1Cl.
What is the InChIKey of 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone?
The InChIKey is OJZAPWGKTBYCIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-10-8-13(4-5-14(10)16)20-9-15(19)18-7-6-17-11(2)12(18)3/h4-5,8,11-12,17H,6-7,9H2,1-3H3.
What are the key properties of 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone?
2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone has a molecular weight of 296.80 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-3-methylphenoxy)-1-(2,3-dimethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 120572237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).