5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde

C21H23BrN2O4 — CID 38900645

IUPAC5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCC(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O4/c22-18-6-7-20(17(14-18)15-25)28-16-21(26)24-10-8-23(9-11-24)12-13-27-19-4-2-1-3-5-19/h1-7,14-15H,8-13,16H2
InChIKeyBMZJAZVTZCBGAI-UHFFFAOYSA-N
MW447.33 g/mol
LogP2.86
Rot. Bonds8

About 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde

5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde (PubChem CID 38900645) has the molecular formula C21H23BrN2O4 and a molecular weight of 447.33 g/mol. Its IUPAC name is 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde.

Molecular Properties

Compound Name5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde
PubChem CID38900645
Molecular FormulaC21H23BrN2O4
Molecular Weight447.33 g/mol
Exact Mass446.08
IUPAC Name5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde
SMILESO=Cc1cc(Br)ccc1OCC(=O)N1CCN(CCOc2ccccc2)CC1
InChIInChI=1S/C21H23BrN2O4/c22-18-6-7-20(17(14-18)15-25)28-16-21(26)24-10-8-23(9-11-24)12-13-27-19-4-2-1-3-5-19/h1-7,14-15H,8-13,16H2
InChIKeyBMZJAZVTZCBGAI-UHFFFAOYSA-N
XLogP2.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.33
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chlorophenoxy)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
CID 55361413
5-bromo-2-[2-oxo-2-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)ethoxy]benzaldehyde
CID 9006939
2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzamide
CID 38858953
1-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-2-phenoxyethanone
CID 110638206
1-[4-(2-bromoethyl)piperazin-1-yl]-2-phenoxyethanone
CID 80659936
(4-bromo-2-chlorophenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 55826065
5-bromo-2-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzaldehyde
CID 7820189
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
1-(aziridin-1-yl)-2-phenoxyethanone
CID 3053844
4-amino-1-[4-(2-phenoxyethyl)piperazin-1-yl]butan-1-one
CID 119833017
3-[4-(3-phenoxypropanoyl)piperazin-1-yl]-1-phenylpropan-1-one
CID 110398614
(2-aminophenyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 119946208

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde?
The IUPAC name of 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde (CID 38900645) is 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde.
What is the SMILES notation for 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde?
The canonical SMILES for 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde is O=Cc1cc(Br)ccc1OCC(=O)N1CCN(CCOc2ccccc2)CC1.
What is the InChIKey of 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde?
The InChIKey is BMZJAZVTZCBGAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN2O4/c22-18-6-7-20(17(14-18)15-25)28-16-21(26)24-10-8-23(9-11-24)12-13-27-19-4-2-1-3-5-19/h1-7,14-15H,8-13,16H2.
What are the key properties of 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde?
5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde has a molecular weight of 447.33 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-oxo-2-[4-(2-phenoxyethyl)piperazin-1-yl]ethoxy]benzaldehyde is sourced from PubChem (CID 38900645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).