1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone

C14H17BrN2O2 — CID 63681378

IUPAC1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CBr)CC2)cc1
InChIInChI=1S/C14H17BrN2O2/c1-11(18)12-2-4-13(5-3-12)16-6-8-17(9-7-16)14(19)10-15/h2-5H,6-10H2,1H3
InChIKeyJQVRZLZMFIBLFR-UHFFFAOYSA-N
MW325.21 g/mol
LogP1.93
Rot. Bonds3

About 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone

1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone (PubChem CID 63681378) has the molecular formula C14H17BrN2O2 and a molecular weight of 325.21 g/mol. Its IUPAC name is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
PubChem CID63681378
Molecular FormulaC14H17BrN2O2
Molecular Weight325.21 g/mol
Exact Mass324.05
IUPAC Name1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone
SMILESCC(=O)c1ccc(N2CCN(C(=O)CBr)CC2)cc1
InChIInChI=1S/C14H17BrN2O2/c1-11(18)12-2-4-13(5-3-12)16-6-8-17(9-7-16)14(19)10-15/h2-5H,6-10H2,1H3
InChIKeyJQVRZLZMFIBLFR-UHFFFAOYSA-N
XLogP1.93
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.21
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

methyl 3-[4-(4-acetylphenyl)piperazin-1-yl]-3-oxopropanoate
CID 134069467
1-[4-(4-acetylphenyl)piperazin-1-yl]-4-aminobutan-1-one
CID 61252118
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-phenoxyethanone
CID 8866833
tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
2-[4-(4-acetylphenyl)piperazin-1-yl]-1-piperazin-1-ylethanone
CID 143404062
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-aminobutan-1-one
CID 61252307
2-(N-[2-[4-(4-acetylphenyl)piperazin-1-yl]-2-oxoethyl]anilino)acetic acid
CID 25220079
3-(4-acetylanilino)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 109027275
2-(4-acetylanilino)-1-(4-phenylpiperazin-1-yl)ethanone
CID 2450811
ethane;1-(4-piperazin-1-ylphenyl)ethanone
CID 142085748
1-[4-[4-(3-methylbut-2-enyl)piperazin-1-yl]phenyl]ethanone
CID 39975587

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone?
The IUPAC name of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone (CID 63681378) is 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone.
What is the SMILES notation for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone?
The canonical SMILES for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone is CC(=O)c1ccc(N2CCN(C(=O)CBr)CC2)cc1.
What is the InChIKey of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone?
The InChIKey is JQVRZLZMFIBLFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17BrN2O2/c1-11(18)12-2-4-13(5-3-12)16-6-8-17(9-7-16)14(19)10-15/h2-5H,6-10H2,1H3.
What are the key properties of 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone?
1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone has a molecular weight of 325.21 g/mol, XLogP of 1.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-acetylphenyl)piperazin-1-yl]-2-bromoethanone is sourced from PubChem (CID 63681378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).