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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL268890
CHEMBL268890
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H29NO2

Additional synonyms for CHEMBL268890 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCc1cc(OC)c(CC(C)N)cc1OC
Standard InChI InChI=1S/C17H29NO2/c1-5-6-7-8-9-14-11-17(20-4)15(10-13(2)18) ...
Download InChI
Standard InChI Key NICYQFWHLYLNFE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL268890

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
279.4 279.2198 3.72 9 44.48 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 3 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.79 4.87 2.56 1 20 0.7

Structural Alerts

There are 2 structural alerts for CHEMBL268890. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NICYQFWHLYLNFE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL268890



BindingDB 50014997
Nikkaji J275.086D
PubChem 44265170

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