4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one

C20H23BrN2O3 — CID 112768149

IUPAC4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1cccc(Br)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H23BrN2O3/c21-16-5-3-6-17(15-16)26-14-4-9-20(25)23-12-10-22(11-13-23)18-7-1-2-8-19(18)24/h1-3,5-8,15,24H,4,9-14H2
InChIKeyOMNWKYGTHDNAQJ-UHFFFAOYSA-N
MW419.32 g/mol
LogP3.66
Rot. Bonds6

About 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one

4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one (PubChem CID 112768149) has the molecular formula C20H23BrN2O3 and a molecular weight of 419.32 g/mol. Its IUPAC name is 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
PubChem CID112768149
Molecular FormulaC20H23BrN2O3
Molecular Weight419.32 g/mol
Exact Mass418.09
IUPAC Name4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one
SMILESO=C(CCCOc1cccc(Br)c1)N1CCN(c2ccccc2O)CC1
InChIInChI=1S/C20H23BrN2O3/c21-16-5-3-6-17(15-16)26-14-4-9-20(25)23-12-10-22(11-13-23)18-7-1-2-8-19(18)24/h1-3,5-8,15,24H,4,9-14H2
InChIKeyOMNWKYGTHDNAQJ-UHFFFAOYSA-N
XLogP3.66
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.32
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
1-(4-benzoylpiperazin-1-yl)-4-(3-bromophenoxy)butan-1-one
CID 112792150
4-(3-bromophenoxy)-1-(4-ethylpiperazin-1-yl)butan-1-one
CID 112760030
3-(3-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60629350
4-(3-bromophenoxy)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)butanamide
CID 17459733
1-[4-(2-chlorophenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 55345739
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-phenoxybutan-1-one
CID 2164014
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503
2-[4-[3-(3-bromophenoxy)propanoyl]piperazin-1-yl]-6-(trifluoromethyl)benzonitrile
CID 25130619
4-(3-bromophenoxy)-1-[4-(methylaminomethyl)piperidin-1-yl]butan-1-one;hydrochloride
CID 119544947
1-[3-(3-bromophenoxy)propanoyl]piperidine-4-carboxylic acid
CID 43238981
3-(3-hydroxyphenoxy)-1-[4-(2-methylphenyl)piperazin-1-yl]propan-1-one
CID 4741215

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The IUPAC name of 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one (CID 112768149) is 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one.
What is the SMILES notation for 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The canonical SMILES for 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one is O=C(CCCOc1cccc(Br)c1)N1CCN(c2ccccc2O)CC1.
What is the InChIKey of 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one?
The InChIKey is OMNWKYGTHDNAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23BrN2O3/c21-16-5-3-6-17(15-16)26-14-4-9-20(25)23-12-10-22(11-13-23)18-7-1-2-8-19(18)24/h1-3,5-8,15,24H,4,9-14H2.
What are the key properties of 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one?
4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one has a molecular weight of 419.32 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenoxy)-1-[4-(2-hydroxyphenyl)piperazin-1-yl]butan-1-one is sourced from PubChem (CID 112768149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).