1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one

C16H23BrN2O — CID 113079460

IUPAC1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2ccc(C)cc2Br)CC1
InChIInChI=1S/C16H23BrN2O/c1-3-4-5-16(20)19-10-8-18(9-11-19)15-7-6-13(2)12-14(15)17/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyHYVDLKUITIYRPF-UHFFFAOYSA-N
MW339.28 g/mol
LogP3.60
Rot. Bonds4

About 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one

1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one (PubChem CID 113079460) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one
PubChem CID113079460
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC Name1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCN(c2ccc(C)cc2Br)CC1
InChIInChI=1S/C16H23BrN2O/c1-3-4-5-16(20)19-10-8-18(9-11-19)15-7-6-13(2)12-14(15)17/h6-7,12H,3-5,8-11H2,1-2H3
InChIKeyHYVDLKUITIYRPF-UHFFFAOYSA-N
XLogP3.60
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one 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-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]propan-1-one
CID 113079456
1-[4-(3,5-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 113075585
[4-(2-bromo-4-methylphenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 113079474
1-[4,7,10,13,16-penta(pentanoyl)-1,4,7,10,13,16-hexazacyclooctadec-1-yl]pentan-1-one
CID 603333
2-(4-pentanoylpiperazin-1-yl)benzonitrile
CID 113080796
1-[4-(2-fluoro-4-nitrophenyl)piperazin-1-yl]pentan-1-one
CID 2948360
1-[4-(3,5-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 113080325
4-[4-[3-(2-bromo-4-methylphenoxy)propanoyl]piperazin-1-yl]-3-methylbenzaldehyde
CID 4742141
[4-(2-bromo-4-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079484
2-amino-1-[4-(2,4-dimethylphenyl)piperazin-1-yl]ethanone
CID 4741095
1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 17191316
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one (CID 113079460) is 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one is CCCCC(=O)N1CCN(c2ccc(C)cc2Br)CC1.
What is the InChIKey of 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is HYVDLKUITIYRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-3-4-5-16(20)19-10-8-18(9-11-19)15-7-6-13(2)12-14(15)17/h6-7,12H,3-5,8-11H2,1-2H3.
What are the key properties of 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one?
1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 339.28 g/mol, XLogP of 3.60, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4-methylphenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 113079460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).