1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone

C15H19BrN2O2 — CID 110774438

IUPAC1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
SMILESCC(=O)N1CCN(C(=O)Cc2cc(Br)ccc2C)CC1
InChIInChI=1S/C15H19BrN2O2/c1-11-3-4-14(16)9-13(11)10-15(20)18-7-5-17(6-8-18)12(2)19/h3-4,9H,5-8,10H2,1-2H3
InChIKeyMWHHMFBYKJSUCT-UHFFFAOYSA-N
MW339.23 g/mol
LogP1.99
Rot. Bonds2

About 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone

1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone (PubChem CID 110774438) has the molecular formula C15H19BrN2O2 and a molecular weight of 339.23 g/mol. Its IUPAC name is 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
PubChem CID110774438
Molecular FormulaC15H19BrN2O2
Molecular Weight339.23 g/mol
Exact Mass338.06
IUPAC Name1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
SMILESCC(=O)N1CCN(C(=O)Cc2cc(Br)ccc2C)CC1
InChIInChI=1S/C15H19BrN2O2/c1-11-3-4-14(16)9-13(11)10-15(20)18-7-5-17(6-8-18)12(2)19/h3-4,9H,5-8,10H2,1-2H3
InChIKeyMWHHMFBYKJSUCT-UHFFFAOYSA-N
XLogP1.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.23
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-(5-bromo-2-methylphenyl)-1-(4-methylpiperazin-1-yl)propan-1-one
CID 175640093
2-(4-bromo-2-methylphenyl)-1-piperidin-1-ylethanone
CID 166638846
1-[4-(3-bromophenyl)piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 113079434
1-[4-[(3-bromophenyl)methyl]piperazin-1-yl]-2-(2-methylphenyl)ethanone
CID 60614765
1-[4-(4-bromo-2-methylphenyl)piperazin-1-yl]-2-(2-fluorophenyl)ethanone
CID 113079541
1-[4-[(5-bromo-2-hydroxyphenyl)methyl]piperazin-1-yl]ethanone
CID 82974119
1-(3-amino-2,2-dimethylpyrrolidin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone
CID 115275282
2-(5-bromo-2-chlorophenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 166638870
1-(4-acetylpiperazin-1-yl)-2-(6,7-dimethyl-1-benzofuran-3-yl)ethanone
CID 27258718
1-(4-acetylpiperazin-1-yl)-2-(2,3,5,6-tetramethylphenyl)ethanone
CID 110768031
1-(5-bromo-2-methylphenyl)-3-chloropropan-2-one
CID 130766659
2-[1-[2-(4-bromo-2-methylphenyl)acetyl]piperidin-4-yl]acetic acid
CID 120515553

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone?
The IUPAC name of 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone (CID 110774438) is 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone.
What is the SMILES notation for 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone?
The canonical SMILES for 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone is CC(=O)N1CCN(C(=O)Cc2cc(Br)ccc2C)CC1.
What is the InChIKey of 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone?
The InChIKey is MWHHMFBYKJSUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN2O2/c1-11-3-4-14(16)9-13(11)10-15(20)18-7-5-17(6-8-18)12(2)19/h3-4,9H,5-8,10H2,1-2H3.
What are the key properties of 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone?
1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone has a molecular weight of 339.23 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylpiperazin-1-yl)-2-(5-bromo-2-methylphenyl)ethanone is sourced from PubChem (CID 110774438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).