2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone

C15H19BrClNO2 — CID 112786449

IUPAC2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)COc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C15H19BrClNO2/c1-10-5-11(2)8-18(7-10)15(19)9-20-14-4-3-12(17)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3
InChIKeyHXJZFHNNYXGRPQ-UHFFFAOYSA-N
MW360.68 g/mol
LogP3.99
Rot. Bonds3

About 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone

2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone (PubChem CID 112786449) has the molecular formula C15H19BrClNO2 and a molecular weight of 360.68 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
PubChem CID112786449
Molecular FormulaC15H19BrClNO2
Molecular Weight360.68 g/mol
Exact Mass359.03
IUPAC Name2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
SMILESCC1CC(C)CN(C(=O)COc2ccc(Cl)cc2Br)C1
InChIInChI=1S/C15H19BrClNO2/c1-10-5-11(2)8-18(7-10)15(19)9-20-14-4-3-12(17)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3
InChIKeyHXJZFHNNYXGRPQ-UHFFFAOYSA-N
XLogP3.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.68
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
2-(2-bromo-4-chlorophenoxy)-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 2961166
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(2-bromo-4-chlorophenoxy)-1-[4-[2-(2-bromo-4-chlorophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5229734
1-[2-(2,4-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119590
1-[2-(2,5-dichlorophenoxy)acetyl]-5-methylpiperidine-3-carboxylic acid
CID 122119009
2-(2-bromo-4-chlorophenoxy)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727030
2-(2,4-dimethylphenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 17217256
2-(2,6-dichlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 112786341
1-[2-(2-bromo-4-chlorophenoxy)acetyl]piperidine-3-carbohydrazide
CID 54793924
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone (CID 112786449) is 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone is CC1CC(C)CN(C(=O)COc2ccc(Cl)cc2Br)C1.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
The InChIKey is HXJZFHNNYXGRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO2/c1-10-5-11(2)8-18(7-10)15(19)9-20-14-4-3-12(17)6-13(14)16/h3-4,6,10-11H,5,7-9H2,1-2H3.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone?
2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone has a molecular weight of 360.68 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-1-(3,5-dimethylpiperidin-1-yl)ethanone is sourced from PubChem (CID 112786449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).