2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone

C15H20BrIN2O2 — CID 175686837

IUPAC2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(C(=O)COc2cc(Br)cc(I)c2)CC1
InChIInChI=1S/C15H20BrIN2O2/c1-11(2)18-3-5-19(6-4-18)15(20)10-21-14-8-12(16)7-13(17)9-14/h7-9,11H,3-6,10H2,1-2H3
InChIKeyXLQNPWURUMEXLH-UHFFFAOYSA-N
MW467.15 g/mol
LogP2.99
Rot. Bonds4

About 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone

2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone (PubChem CID 175686837) has the molecular formula C15H20BrIN2O2 and a molecular weight of 467.15 g/mol. Its IUPAC name is 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
PubChem CID175686837
Molecular FormulaC15H20BrIN2O2
Molecular Weight467.15 g/mol
Exact Mass465.98
IUPAC Name2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
SMILESCC(C)N1CCN(C(=O)COc2cc(Br)cc(I)c2)CC1
InChIInChI=1S/C15H20BrIN2O2/c1-11(2)18-3-5-19(6-4-18)15(20)10-21-14-8-12(16)7-13(17)9-14/h7-9,11H,3-6,10H2,1-2H3
InChIKeyXLQNPWURUMEXLH-UHFFFAOYSA-N
XLogP2.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.15
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-aminophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61095265
2-(3-bromo-5-fluorophenoxy)-1-(4-methylpiperazin-1-yl)ethanone
CID 81331611
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-(4-chloro-3,5-dimethylphenoxy)-1-[4-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]piperazin-1-yl]ethanone
CID 3559203
ethyl 4-[2-(4-bromo-3,5-dimethylphenoxy)acetyl]piperazine-1-carboxylate
CID 1080836
1-(4-acetylpiperazin-1-yl)-2-(6-bromonaphthalen-2-yl)oxyethanone
CID 51142094
ethane;2-hydroxy-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 145315809
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-[4-[(2R)-butan-2-yl]piperazin-1-yl]-2-(4-methylphenoxy)ethanone
CID 806922
1-(4-bromophenyl)-3-[2-oxo-2-(4-propan-2-ylpiperazin-1-yl)ethyl]urea
CID 171933322
2-(3-bromo-5-iodophenoxy)-N-[2-(dimethylamino)ethyl]acetamide
CID 175686805

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone (CID 175686837) is 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone is CC(C)N1CCN(C(=O)COc2cc(Br)cc(I)c2)CC1.
What is the InChIKey of 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
The InChIKey is XLQNPWURUMEXLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrIN2O2/c1-11(2)18-3-5-19(6-4-18)15(20)10-21-14-8-12(16)7-13(17)9-14/h7-9,11H,3-6,10H2,1-2H3.
What are the key properties of 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone?
2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone has a molecular weight of 467.15 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-5-iodophenoxy)-1-(4-propan-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 175686837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).