1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone

C19H21BrN2O — CID 58566079

IUPAC1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
SMILESO=C(CBr)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21BrN2O/c20-14-19(23)17-6-8-18(9-7-17)22-12-10-21(11-13-22)15-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyQVQHOVVWGGWEIQ-UHFFFAOYSA-N
MW373.29 g/mol
LogP3.59
Rot. Bonds5

About 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone

1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone (PubChem CID 58566079) has the molecular formula C19H21BrN2O and a molecular weight of 373.29 g/mol. Its IUPAC name is 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone.

Molecular Properties

Compound Name1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
PubChem CID58566079
Molecular FormulaC19H21BrN2O
Molecular Weight373.29 g/mol
Exact Mass372.08
IUPAC Name1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone
SMILESO=C(CBr)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C19H21BrN2O/c20-14-19(23)17-6-8-18(9-7-17)22-12-10-21(11-13-22)15-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKeyQVQHOVVWGGWEIQ-UHFFFAOYSA-N
XLogP3.59
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.29
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-benzyl-4-[4-(bromomethyl)phenyl]piperazine
CID 107079129
2-bromo-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 3681785
2-(1-benzylpiperidin-4-yl)-1-(4-pyrrolidin-1-ylphenyl)ethanone
CID 10406365
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
1-[4-(4-benzylpiperazin-1-yl)phenyl]-3-cyclohexa-1,2,3,5-tetraen-1-ylpropan-1-one
CID 141460489
2-[4-(4-benzylpiperazin-1-yl)phenyl]isoindole-1,3-dione
CID 168519018
(4-benzylpiperazin-1-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 108989482
1-benzyl-4-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]piperazine
CID 171911015
1,4,7,10-tetrabenzyl-1,4,7,10-tetrazacyclododecane
CID 160853215
(2S)-N-[4-(4-benzylpiperazin-1-yl)phenyl]oxolane-2-carboxamide
CID 35893855
1-(4-aminophenyl)-2-(4-benzylpiperazin-1-yl)ethanone;trihydrochloride
CID 86606198
1-[4-[[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]methyl]phenyl]propan-1-one
CID 100934736

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone?
The IUPAC name of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone (CID 58566079) is 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone.
What is the SMILES notation for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone?
The canonical SMILES for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone is O=C(CBr)c1ccc(N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone?
The InChIKey is QVQHOVVWGGWEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O/c20-14-19(23)17-6-8-18(9-7-17)22-12-10-21(11-13-22)15-16-4-2-1-3-5-16/h1-9H,10-15H2.
What are the key properties of 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone?
1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone has a molecular weight of 373.29 g/mol, XLogP of 3.59, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-benzylpiperazin-1-yl)phenyl]-2-bromoethanone is sourced from PubChem (CID 58566079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).