AAE-M-PBP-amine   Click here for help

GtoPdb Ligand ID: 8289

Synonyms: acetylaminoethyl-methyl-phenylbutoxyphenyl-amine
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 11
Topological polar surface area 41.57
Molecular weight 340.22
XLogP 4.44
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES CC(=O)NCCN(c1cccc(c1)OCCCCc1ccccc1)C
Isomeric SMILES CC(=O)NCCN(c1cccc(c1)OCCCCc1ccccc1)C
InChI InChI=1S/C21H28N2O2/c1-18(24)22-14-15-23(2)20-12-8-13-21(17-20)25-16-7-6-11-19-9-4-3-5-10-19/h3-5,8-10,12-13,17H,6-7,11,14-16H2,1-2H3,(H,22,24)
InChI Key VJIVACBGAAEDPS-UHFFFAOYSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
N-[2-[methyl-[3-(4-phenylbutoxy)phenyl]amino]ethyl]acetamide
Synonyms Click here for help
acetylaminoethyl-methyl-phenylbutoxyphenyl-amine
Database Links Click here for help
ChEMBL Ligand CHEMBL3260987
GtoPdb PubChem SID 252166501
PubChem CID 24763223
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