4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline

C21H27FN2O3 — CID 15945841

IUPAC4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline
SMILESCN(C)c1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1
InChIInChI=1S/C21H27FN2O3/c1-24(2)20-8-5-18(6-9-20)3-4-19-7-10-21(23-17-19)27-16-15-26-14-13-25-12-11-22/h3-10,17H,11-16H2,1-2H3/b4-3+/i22-1
InChIKeyGMDQCFOLABWPEJ-PZOFCAKRSA-N
MW373.46 g/mol
LogP3.70
Rot. Bonds12

About 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline

4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline (PubChem CID 15945841) has the molecular formula C21H27FN2O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline.

Molecular Properties

Compound Name4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline
PubChem CID15945841
Molecular FormulaC21H27FN2O3
Molecular Weight373.46 g/mol
Exact Mass373.20
IUPAC Name4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline
SMILESCN(C)c1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1
InChIInChI=1S/C21H27FN2O3/c1-24(2)20-8-5-18(6-9-20)3-4-19-7-10-21(23-17-19)27-16-15-26-14-13-25-12-11-22/h3-10,17H,11-16H2,1-2H3/b4-3+/i22-1
InChIKeyGMDQCFOLABWPEJ-PZOFCAKRSA-N
XLogP3.70
TPSA43.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline?
The IUPAC name of 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline (CID 15945841) is 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline.
What is the SMILES notation for 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline?
The canonical SMILES for 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline is CN(C)c1ccc(/C=C/c2ccc(OCCOCCOCC[18F])nc2)cc1.
What is the InChIKey of 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline?
The InChIKey is GMDQCFOLABWPEJ-PZOFCAKRSA-N. The full InChI is InChI=1S/C21H27FN2O3/c1-24(2)20-8-5-18(6-9-20)3-4-19-7-10-21(23-17-19)27-16-15-26-14-13-25-12-11-22/h3-10,17H,11-16H2,1-2H3/b4-3+/i22-1.
What are the key properties of 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline?
4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline has a molecular weight of 373.46 g/mol, XLogP of 3.70, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[6-[2-[2-(2-(18F)fluoroethoxy)ethoxy]ethoxy]-3-pyridinyl]ethenyl]-N,N-dimethyl(18F)aniline is sourced from PubChem (CID 15945841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).