5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one

C17H25BrN2O — CID 67721117

IUPAC5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCCBr)CC2)c1C
InChIInChI=1S/C17H25BrN2O/c1-14-6-5-7-16(15(14)2)19-10-12-20(13-11-19)17(21)8-3-4-9-18/h5-7H,3-4,8-13H2,1-2H3
InChIKeyILWVQERQHONLAV-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.52
Rot. Bonds5

About 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one

5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one (PubChem CID 67721117) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one.

Molecular Properties

Compound Name5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
PubChem CID67721117
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC Name5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCCCBr)CC2)c1C
InChIInChI=1S/C17H25BrN2O/c1-14-6-5-7-16(15(14)2)19-10-12-20(13-11-19)17(21)8-3-4-9-18/h5-7H,3-4,8-13H2,1-2H3
InChIKeyILWVQERQHONLAV-UHFFFAOYSA-N
XLogP3.52
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile
CID 4188285
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 78769597
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652
3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropanenitrile;hydrochloride
CID 108814619
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
CID 109011710
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3,3-dimethylbutan-1-one
CID 3283433

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one?
The IUPAC name of 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one (CID 67721117) is 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one.
What is the SMILES notation for 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one?
The canonical SMILES for 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one is Cc1cccc(N2CCN(C(=O)CCCCBr)CC2)c1C.
What is the InChIKey of 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one?
The InChIKey is ILWVQERQHONLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-14-6-5-7-16(15(14)2)19-10-12-20(13-11-19)17(21)8-3-4-9-18/h5-7H,3-4,8-13H2,1-2H3.
What are the key properties of 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one?
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one has a molecular weight of 353.30 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one is sourced from PubChem (CID 67721117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).