4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline

C21H26FNO3 — CID 11501341

💊View drug profile → florbetaben F18
IUPAC4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline
SMILESCNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1
InChIInChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1
InChIKeyNCWZOASIUQVOFA-FWZJPQCDSA-N
MW358.44 g/mol
LogP4.28
Rot. Bonds12

About 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline

4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline (PubChem CID 11501341) has the molecular formula C21H26FNO3 and a molecular weight of 358.44 g/mol. Its IUPAC name is 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline.

Molecular Properties

Compound Name4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline
PubChem CID11501341
Molecular FormulaC21H26FNO3
Molecular Weight358.44 g/mol
Exact Mass358.19
IUPAC Name4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline
SMILESCNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1
InChIInChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1
InChIKeyNCWZOASIUQVOFA-FWZJPQCDSA-N
XLogP4.28
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.44
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Benzyl-4-methoxyaniline
CID 519413
Florbetaben unlabelled
CID 53257383
3-(4-Ethoxyanilino)-1-(4-fluorophenyl)-1-propanol
CID 3427706
N-(4-Methoxybenzyl)aniline
CID 408377
1-[4-(Dimethylamino)phenyl]-5-(4-methoxyphenyl)-1,4-pentadien-3-one
CID 869055
N-(4-methylphenyl)-3-phenoxypropanamide
CID 725622
4-[(4-iodophenyl)methoxy]-N-methylaniline
CID 65477722
N-[(4-ethoxyphenyl)methyl]-4-pyrrolidin-1-ylaniline
CID 755971
N-(4-ethoxybenzyl)-N'-phenylurea
CID 757706
(3,4-Dimethyl-phenyl)-(4-methoxy-benzyl)-amine
CID 775241
N-(3-fluoro-4-methylphenyl)-3-(2-methylphenoxy)propanamide
CID 808409
(3-Fluorophenyl)[2-(4-methoxyphenyl)-1-methylethyl]amine
CID 2848284

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline?
The IUPAC name of 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline (CID 11501341) is 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline.
What is the SMILES notation for 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline?
The canonical SMILES for 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline is CNc1ccc(/C=C/c2ccc(OCCOCCOCC[18F])cc2)cc1.
What is the InChIKey of 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline?
The InChIKey is NCWZOASIUQVOFA-FWZJPQCDSA-N. The full InChI is InChI=1S/C21H26FNO3/c1-23-20-8-4-18(5-9-20)2-3-19-6-10-21(11-7-19)26-17-16-25-15-14-24-13-12-22/h2-11,23H,12-17H2,1H3/b3-2+/i22-1.
What are the key properties of 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline?
4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline has a molecular weight of 358.44 g/mol, XLogP of 4.28, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethenyl]-N-methyl(18F)aniline is sourced from PubChem (CID 11501341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).