2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

C17H25BrN2O2 — CID 1291479

IUPAC2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2ccc(C(C)(C)C)cc2Br)CC1
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)13-5-6-15(14(18)11-13)22-12-16(21)20-9-7-19(4)8-10-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyFLYJUIZOVNRWKB-UHFFFAOYSA-N
MW369.30 g/mol
LogP2.90
Rot. Bonds3

About 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 1291479) has the molecular formula C17H25BrN2O2 and a molecular weight of 369.30 g/mol. Its IUPAC name is 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID1291479
Molecular FormulaC17H25BrN2O2
Molecular Weight369.30 g/mol
Exact Mass368.11
IUPAC Name2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCN1CCN(C(=O)COc2ccc(C(C)(C)C)cc2Br)CC1
InChIInChI=1S/C17H25BrN2O2/c1-17(2,3)13-5-6-15(14(18)11-13)22-12-16(21)20-9-7-19(4)8-10-20/h5-6,11H,7-10,12H2,1-4H3
InChIKeyFLYJUIZOVNRWKB-UHFFFAOYSA-N
XLogP2.90
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.30
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-bromo-4-isopropylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 1319582
1-(Azepan-1-yl)-2-(2-bromo-4-tert-butylphenoxy)ethanone
CID 2202481
2-(4-Methylphenoxy)-1-(4-methylpiperazin-1-yl)ethan-1-one
CID 880785
2-(2-Bromo-4-methylphenoxy)-1-(piperidin-1-yl)ethanone
CID 795328
2-(2-Bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 868012
4-[(4-Tert-butylphenoxy)acetyl]-1-piperazinecarbaldehyde
CID 873914
4-{[(1-Bromo-2-naphthyl)oxy]acetyl}morpholine
CID 1010736
1-[(2-Bromo-4-isopropylphenoxy)acetyl]-4-methylpiperazine
CID 1318258
1-(1-Azepanyl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
CID 1319018
2-(4-tert-Butyl-phenoxy)-N-(2-morpholin-4-yl-ethyl)-acetamide
CID 2947712
2-(4-Isopropylphenoxy)-1-morpholinoethanone
CID 797980
2-(2-bromo-4-ethylphenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 1815678

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (CID 1291479) is 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is CN1CCN(C(=O)COc2ccc(C(C)(C)C)cc2Br)CC1.
What is the InChIKey of 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is FLYJUIZOVNRWKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O2/c1-17(2,3)13-5-6-15(14(18)11-13)22-12-16(21)20-9-7-19(4)8-10-20/h5-6,11H,7-10,12H2,1-4H3.
What are the key properties of 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 369.30 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 1291479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).