CP 99994   Click here for help

GtoPdb Ligand ID: 2102

Synonyms: CP-99994 | CP99994
PDB Ligand
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 33.29
Molecular weight 296.19
XLogP 3.42
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccccc1CNC1CCCNC1c1ccccc1
Isomeric SMILES COc1ccccc1CN[C@H]1CCCN[C@H]1c1ccccc1
InChI InChI=1S/C19H24N2O/c1-22-18-12-6-5-10-16(18)14-21-17-11-7-13-20-19(17)15-8-3-2-4-9-15/h2-6,8-10,12,17,19-21H,7,11,13-14H2,1H3/t17-,19-/m0/s1
InChI Key DTQNEFOKTXXQKV-HKUYNNGSSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
(2S,3S)-N-[(2-methoxyphenyl)methyl]-2-phenylpiperidin-3-amine
Synonyms Click here for help
CP-99994 | CP99994
Database Links Click here for help
BindingDB Ligand 50030332
CAS Registry No. 136982-36-0 (source: Scifinder)
ChEMBL Ligand CHEMBL441225
GtoPdb PubChem SID 135650132
PubChem CID 5311057
RCSB PDB Ligand GBK
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