(S)-N-[1-(3-morpholin-4-yl-phenyl)-ethyl]-3-phenyl-acrylamide   

GtoPdb Ligand ID: 2600

Synonyms: (S)-1 [PMID: 16904708] [1] | compound 2 [PMID: 12852750] [2]
Compound class: Synthetic organic
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 41.57
Molecular weight 336.18
XLogP 3.86
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(NC(c1cccc(c1)N1CCOCC1)C)C=Cc1ccccc1
Isomeric SMILES O=C(N[C@H](c1cccc(c1)N1CCOCC1)C)/C=C/c1ccccc1
InChI InChI=1S/C21H24N2O2/c1-17(22-21(24)11-10-18-6-3-2-4-7-18)19-8-5-9-20(16-19)23-12-14-25-15-13-23/h2-11,16-17H,12-15H2,1H3,(H,22,24)/b11-10+/t17-/m0/s1
InChI Key QMIMHUDEVKGOTQ-DVQDXYAYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
(E)-N-[(1S)-1-(3-morpholin-4-ylphenyl)ethyl]-3-phenylprop-2-enamide
Synonyms
(S)-1 [PMID: 16904708] [1] | compound 2 [PMID: 12852750] [2]
Database Links
BindingDB Ligand 50130610
ChEMBL Ligand CHEMBL317935
GtoPdb PubChem SID 135650748
PubChem CID 9949648
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