2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

C14H19BrN2O2 — CID 868012

IUPAC2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-11-3-4-13(12(15)9-11)19-10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3
InChIKeyXPWMNOAMSYAALF-UHFFFAOYSA-N
MW327.22 g/mol
LogP1.91
Rot. Bonds3

About 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone

2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (PubChem CID 868012) has the molecular formula C14H19BrN2O2 and a molecular weight of 327.22 g/mol. Its IUPAC name is 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
PubChem CID868012
Molecular FormulaC14H19BrN2O2
Molecular Weight327.22 g/mol
Exact Mass326.06
IUPAC Name2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
SMILESCc1ccc(OCC(=O)N2CCN(C)CC2)c(Br)c1
InChIInChI=1S/C14H19BrN2O2/c1-11-3-4-13(12(15)9-11)19-10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3
InChIKeyXPWMNOAMSYAALF-UHFFFAOYSA-N
XLogP1.91
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.22
LogP ≤ 51.91
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
4-{[(1-Bromo-2-naphthyl)oxy]acetyl}morpholine
CID 1010736
2-(2-Bromo-4-tert-butylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 1291479
1-[(2-Bromo-4-isopropylphenoxy)acetyl]-4-methylpiperazine
CID 1318258
1-(1-Azepanyl)-2-(2-bromo-4-propan-2-ylphenoxy)ethanone
CID 1319018
2-[(2-Bromo-4-methylphenoxy)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 1370376
3-(3-Bromo-4-methoxyphenyl)-2-(4-morpholinylcarbonyl)acrylonitrile
CID 2256979
1-(4-Acetylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone
CID 2403087
2-(2-bromo-4-methylphenoxy)-N-(2-hydroxyethyl)acetamide
CID 2184244

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone (CID 868012) is 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is Cc1ccc(OCC(=O)N2CCN(C)CC2)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
The InChIKey is XPWMNOAMSYAALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O2/c1-11-3-4-13(12(15)9-11)19-10-14(18)17-7-5-16(2)6-8-17/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone?
2-(2-bromo-4-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone has a molecular weight of 327.22 g/mol, XLogP of 1.91, 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-methylphenoxy)-1-(4-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 868012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).