NE-100   Click here for help

GtoPdb Ligand ID: 6679

Synonyms: NE100
PDB Ligand
Compound class: Synthetic organic
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
Hydrogen bond acceptors 1
Hydrogen bond donors 0
Rotatable bonds 12
Topological polar surface area 21.7
Molecular weight 355.25
XLogP 4.92
No. Lipinski's rules broken 1
SMILES / InChI / InChIKey
Click here for help
Canonical SMILES CCCN(CCc1ccc(c(c1)OCCc1ccccc1)OC)CCC
Isomeric SMILES CCCN(CCc1ccc(c(c1)OCCc1ccccc1)OC)CCC
InChI InChI=1S/C23H33NO2/c1-4-15-24(16-5-2)17-13-21-11-12-22(25-3)23(19-21)26-18-14-20-9-7-6-8-10-20/h6-12,19H,4-5,13-18H2,1-3H3
InChI Key YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[4-methoxy-3-(2-phenylethoxy)phenyl]ethyl]-N-propylpropan-1-amine
Synonyms Click here for help
NE100
Database Links Click here for help
CAS Registry No. 149860-29-7 (source: Scifinder)
ChEMBL Ligand CHEMBL190883
GtoPdb PubChem SID 178103291
PubChem CID 9841596
RCSB PDB Ligand GKY
Search Google for chemical match using the InChIKey YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Search Google for chemicals with the same backbone YBLIQJGXRLZBCZ
Search UniChem for chemical match using the InChIKey YBLIQJGXRLZBCZ-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone YBLIQJGXRLZBCZ
Wikipedia NE-100