2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone

C19H28BrNO2 — CID 2203457

IUPAC2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C19H28BrNO2/c1-13-7-6-8-14(2)21(13)18(22)12-23-17-10-9-15(11-16(17)20)19(3,4)5/h9-11,13-14H,6-8,12H2,1-5H3/t13-,14-/m0/s1
InChIKeyNRRQFFPAPSJUSF-KBPBESRZSA-N
MW382.34 g/mol
LogP4.91
Rot. Bonds3

About 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone

2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone (PubChem CID 2203457) has the molecular formula C19H28BrNO2 and a molecular weight of 382.34 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
PubChem CID2203457
Molecular FormulaC19H28BrNO2
Molecular Weight382.34 g/mol
Exact Mass381.13
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone
SMILESC[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(C)(C)C)cc1Br
InChIInChI=1S/C19H28BrNO2/c1-13-7-6-8-14(2)21(13)18(22)12-23-17-10-9-15(11-16(17)20)19(3,4)5/h9-11,13-14H,6-8,12H2,1-5H3/t13-,14-/m0/s1
InChIKeyNRRQFFPAPSJUSF-KBPBESRZSA-N
XLogP4.91
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.34
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone with MolForge

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Related Compounds

2-(2-bromo-4-tert-butylphenoxy)-1-morpholin-4-ylethanone
CID 2202684
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 1293391
2-(2,4-difluorophenoxy)-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 42891275
2-(2-bromo-4-fluorophenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 78767008
2-(2-bromo-4-tert-butylphenoxy)-N-[4-[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]phenyl]acetamide
CID 17350659
2-[2-(aminomethyl)phenoxy]-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]ethanone
CID 30080646
3-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]benzoic acid
CID 16769713
2-[2-(2,6-dimethylpiperidin-1-yl)-2-oxoethoxy]-4-methylbenzamide
CID 46681061
4-[2-[(2S,6S)-2,6-dimethylpiperidin-1-yl]-2-oxoethoxy]-3-ethoxybenzonitrile
CID 11901086
1-(2,6-dimethylpiperidin-1-yl)-2-(3-methylphenoxy)ethanone
CID 110755902
1-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 769399
1-N',9-N'-bis[2-(2-bromo-4-tert-butylphenoxy)acetyl]nonanedihydrazide
CID 4922528

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone (CID 2203457) is 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone is C[C@H]1CCC[C@H](C)N1C(=O)COc1ccc(C(C)(C)C)cc1Br.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
The InChIKey is NRRQFFPAPSJUSF-KBPBESRZSA-N. The full InChI is InChI=1S/C19H28BrNO2/c1-13-7-6-8-14(2)21(13)18(22)12-23-17-10-9-15(11-16(17)20)19(3,4)5/h9-11,13-14H,6-8,12H2,1-5H3/t13-,14-/m0/s1.
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone?
2-(2-bromo-4-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone has a molecular weight of 382.34 g/mol, XLogP of 4.91, 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-tert-butylphenoxy)-1-[(2S,6S)-2,6-dimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 2203457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).