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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1254757
CHEMBL1254757
Compound Name
ChEMBL Synonyms N-Benzylmethylphenidate
Max Phase 0
Trade Names
Molecular Formula C21H25NO2

Additional synonyms for CHEMBL1254757 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)[C@@H]([C@H]1CCCCN1Cc2ccccc2)c3ccccc3
Standard InChI InChI=1S/C21H25NO2/c1-24-21(23)20(18-12-6-3-7-13-18)19-14-8- ...
Download InChI
Standard InChI Key BUSOTANDABQRSW-WOJBJXKFSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL1254757

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
323.4 323.1885 4.3 6 29.54 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.74 4.22 2.87 2 24 0.74

Structural Alerts

There are 1 structural alerts for CHEMBL1254757. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:BUSOTANDABQRSW-WOJBJXKFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1254757



BindingDB 50327137
Nikkaji J3.062.334G
PubChem 52948224
PubChem: Thomson Pharma 136363650

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/BUSOTANDABQRSW-WOJBJXKFSA-N spacer
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