diphenhydramine   

GtoPdb Ligand ID: 1224

Synonyms: Benadryl® | benzhydramine | dimehydrinate
diphenhydramine is an approved drug (FDA (1946))
Compound class: Synthetic organic
Comment: Diphenhydramine has anti-histamine action.
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2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 6
Topological polar surface area 12.47
Molecular weight 255.16
XLogP 3.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CN(CCOC(c1ccccc1)c1ccccc1)C
Isomeric SMILES CN(CCOC(c1ccccc1)c1ccccc1)C
InChI InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3
InChI Key ZZVUWRFHKOJYTH-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (1946))
IUPAC Name
2-[di(phenyl)methoxy]-N,N-dimethylethanamine
International Nonproprietary Names
INN number INN
1774 diphenhydramine
Synonyms
Benadryl® | benzhydramine | dimehydrinate
Database Links
BindingDB Ligand 50017674
BitterDB Ligand 61
CAS Registry No. 58-73-1
ChEBI CHEBI:4636
ChEMBL Ligand CHEMBL657
DrugBank Ligand DB01075
DrugCentral Ligand 916
GtoPdb PubChem SID 135650192
PubChem CID 3100
RCSB PDB Ligand 2PM
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Wikipedia Diphenhydramine