(E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

C17H19FN2O2 — CID 46237677

IUPAC(E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILES[18F]CCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C17H19FN2O2/c18-9-11-21-12-13-22-20-17-6-3-4-15(14-17)7-8-16-5-1-2-10-19-16/h1-2,5,10,14H,3-4,6,9,11-13H2/b20-17+/i18-1
InChIKeyIKBQPNVYXHKVJS-IYFNJICDSA-N
MW301.35 g/mol
LogP2.90
Rot. Bonds6

About (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine

(E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (PubChem CID 46237677) has the molecular formula C17H19FN2O2 and a molecular weight of 301.35 g/mol. Its IUPAC name is (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
PubChem CID46237677
Molecular FormulaC17H19FN2O2
Molecular Weight301.35 g/mol
Exact Mass301.15
IUPAC Name(E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine
SMILES[18F]CCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1
InChIInChI=1S/C17H19FN2O2/c18-9-11-21-12-13-22-20-17-6-3-4-15(14-17)7-8-16-5-1-2-10-19-16/h1-2,5,10,14H,3-4,6,9,11-13H2/b20-17+/i18-1
InChIKeyIKBQPNVYXHKVJS-IYFNJICDSA-N
XLogP2.90
TPSA43.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The IUPAC name of (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine (CID 46237677) is (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine.
What is the SMILES notation for (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The canonical SMILES for (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is [18F]CCOCCO/N=C1/C=C(C#Cc2ccccn2)CCC1.
What is the InChIKey of (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
The InChIKey is IKBQPNVYXHKVJS-IYFNJICDSA-N. The full InChI is InChI=1S/C17H19FN2O2/c18-9-11-21-12-13-22-20-17-6-3-4-15(14-17)7-8-16-5-1-2-10-19-16/h1-2,5,10,14H,3-4,6,9,11-13H2/b20-17+/i18-1.
What are the key properties of (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine?
(E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine has a molecular weight of 301.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(2-(18F)fluoroethoxy)ethoxy]-3-(2-pyridin-2-ylethynyl)cyclohex-2-en-1-imine is sourced from PubChem (CID 46237677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).