4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one

C16H21BrN2O2 — CID 43229459

IUPAC4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
SMILESCC(=O)N1CCN(CCCC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O2/c1-13(20)19-11-9-18(10-12-19)8-2-3-16(21)14-4-6-15(17)7-5-14/h4-7H,2-3,8-12H2,1H3
InChIKeyJBTAUQLCNJQJHS-UHFFFAOYSA-N
MW353.26 g/mol
LogP2.58
Rot. Bonds5

About 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one

4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one (PubChem CID 43229459) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one.

Molecular Properties

Compound Name4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
PubChem CID43229459
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC Name4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one
SMILESCC(=O)N1CCN(CCCC(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C16H21BrN2O2/c1-13(20)19-11-9-18(10-12-19)8-2-3-16(21)14-4-6-15(17)7-5-14/h4-7H,2-3,8-12H2,1H3
InChIKeyJBTAUQLCNJQJHS-UHFFFAOYSA-N
XLogP2.58
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-4-(4,4-dimethylpiperidin-1-yl)butan-1-one
CID 63567923
1-(4-bromophenyl)-4-(3,4-dimethylpiperazin-1-yl)butan-1-one
CID 63610961
1-(4-bromophenyl)-4-(7,7-dimethyl-1,4-thiazepan-4-yl)butan-1-one
CID 107456835
1-[4-(4-bromophenyl)-4-oxobutyl]-1,4-diazepan-5-one
CID 63003978
1-(3-acetyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)-4-(4-ethylpiperazin-1-yl)butan-1-one
CID 57403265
1-(4-bromophenyl)-3-(4-methylsulfonylpiperazin-1-yl)propan-1-one
CID 63002569
1-[4-(4-bromobenzoyl)piperazin-1-yl]ethanone
CID 23145474
1-(4-bromophenyl)-4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butan-1-one;ethane
CID 143205011
4-[4-(4-bromophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
CID 2448
1-(4-bromophenyl)-2-(4-propylpiperazin-1-yl)ethanone
CID 43219918
1-(4-bromophenyl)-4-(2,2-dimethylpyrrolidin-1-yl)butan-1-one
CID 63217440
N-ethyl-4-[4-(4-fluorophenyl)-4-oxobutyl]piperazine-1-carboxamide;hydrochloride
CID 70382049

Frequently Asked Questions

What is the IUPAC name of 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one?
The IUPAC name of 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one (CID 43229459) is 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one.
What is the SMILES notation for 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one?
The canonical SMILES for 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one is CC(=O)N1CCN(CCCC(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one?
The InChIKey is JBTAUQLCNJQJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-13(20)19-11-9-18(10-12-19)8-2-3-16(21)14-4-6-15(17)7-5-14/h4-7H,2-3,8-12H2,1H3.
What are the key properties of 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one?
4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one has a molecular weight of 353.26 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-acetylpiperazin-1-yl)-1-(4-bromophenyl)butan-1-one is sourced from PubChem (CID 43229459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).