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

C21H24FNO3 — CID 16659380

IUPAC4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline
SMILESCNc1ccc(C#Cc2ccc(OCCOCCOCC[18F])cc2)cc1
InChIInChI=1S/C21H24FNO3/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/h4-11,23H,12-17H2,1H3/i22-1
InChIKeyZPLMXEYKAUEZGH-KVTPGWOSSA-N
MW356.43 g/mol
LogP3.51
Rot. Bonds10

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

4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline (PubChem CID 16659380) has the molecular formula C21H24FNO3 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline.

Molecular Properties

Compound Name4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline
PubChem CID16659380
Molecular FormulaC21H24FNO3
Molecular Weight356.43 g/mol
Exact Mass356.18
IUPAC Name4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline
SMILESCNc1ccc(C#Cc2ccc(OCCOCCOCC[18F])cc2)cc1
InChIInChI=1S/C21H24FNO3/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/h4-11,23H,12-17H2,1H3/i22-1
InChIKeyZPLMXEYKAUEZGH-KVTPGWOSSA-N
XLogP3.51
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Florbetaben (18F)
CID 11501341
Florbetaben unlabelled
CID 53257383
N-(4-Methoxybenzyl)aniline
CID 408377
4-[2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N,N-dimethylaniline
CID 16659381
4-[2-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methylaniline
CID 16659421
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-Fluorophenyl)[2-(4-methoxyphenyl)-1-methylethyl]amine
CID 2848284
4-[2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]ethynyl]-N-methylaniline
CID 16659247
4-[2-[4-[2-(2-fluoroethoxy)ethoxy]phenyl]ethynyl]-N,N-dimethylaniline
CID 16659248
(1E,4E)-1-[4-(dimethylamino)phenyl]-5-[4-[2-[2-(2-fluoroethoxy)ethoxy]ethoxy]phenyl]penta-1,4-dien-3-one
CID 52937645

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline?
The IUPAC name of 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline (CID 16659380) is 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline.
What is the SMILES notation for 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline?
The canonical SMILES for 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline is CNc1ccc(C#Cc2ccc(OCCOCCOCC[18F])cc2)cc1.
What is the InChIKey of 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline?
The InChIKey is ZPLMXEYKAUEZGH-KVTPGWOSSA-N. The full InChI is InChI=1S/C21H24FNO3/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/h4-11,23H,12-17H2,1H3/i22-1.
What are the key properties of 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline?
4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline has a molecular weight of 356.43 g/mol, XLogP of 3.51, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]phenyl]ethynyl]-N-methyl(18F)aniline is sourced from PubChem (CID 16659380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).