4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one

C16H23BrN2O2 — CID 112760030

IUPAC4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
SMILESCCN1CCN(C(=O)CCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-2-18-8-10-19(11-9-18)16(20)7-4-12-21-15-6-3-5-14(17)13-15/h3,5-6,13H,2,4,7-12H2,1H3
InChIKeyCTCGEQDWVAWYAN-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.77
Rot. Bonds6

About 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one

4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one (PubChem CID 112760030) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one.

Molecular Properties

Compound Name4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
PubChem CID112760030
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
SMILESCCN1CCN(C(=O)CCCOc2cccc(Br)c2)CC1
InChIInChI=1S/C16H23BrN2O2/c1-2-18-8-10-19(11-9-18)16(20)7-4-12-21-15-6-3-5-14(17)13-15/h3,5-6,13H,2,4,7-12H2,1H3
InChIKeyCTCGEQDWVAWYAN-UHFFFAOYSA-N
XLogP2.77
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(3-bromophenoxy)-1-pyrrolidin-1-ylbutan-1-one
CID 112760327
2-[4-[4-(3-bromophenoxy)butanoyl]piperazin-1-yl]-N-propylacetamide
CID 134014552
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
CID 112768149
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-ethylacetamide
CID 86923266
4-(3-bromophenoxy)-1-[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]butan-1-one
CID 55683830
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-N-(2,6-dimethylphenyl)acetamide
CID 39761846
3-(3-bromophenoxy)-1-[4-(pyridin-3-ylmethyl)piperazin-1-yl]propan-1-one
CID 134045003
1-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 55564118

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one?
The IUPAC name of 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one (CID 112760030) is 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one.
What is the SMILES notation for 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one?
The canonical SMILES for 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one is CCN1CCN(C(=O)CCCOc2cccc(Br)c2)CC1.
What is the InChIKey of 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one?
The InChIKey is CTCGEQDWVAWYAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-2-18-8-10-19(11-9-18)16(20)7-4-12-21-15-6-3-5-14(17)13-15/h3,5-6,13H,2,4,7-12H2,1H3.
What are the key properties of 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one?
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one has a molecular weight of 355.28 g/mol, XLogP of 2.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one is sourced from PubChem (CID 112760030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).