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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1305194
CHEMBL1305194
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C13H18N2O2

Additional synonyms for CHEMBL1305194 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(c1)C(=O)NC2CCNCC2
Standard InChI InChI=1S/C13H18N2O2/c1-17-12-4-2-3-10(9-12)13(16)15-11-5-7-1 ...
Download InChI
Standard InChI Key RVNIFQHYLAWJDT-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1305194

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
234.3 234.1368 1.18 3 50.36 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 2 0 4 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.84 1.83 -.6 1 17 0.83

Structural Alerts

There are no structural alerts for CHEMBL1305194

Compound Cross References

ChemSpider ChemSpider:RVNIFQHYLAWJDT-UHFFFAOYSA-N
PubChem SID: 47204330

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1305194



eMolecules 6253451
IBM Patent System 8603E6BFF1AF950C9F920230821CFF0B
Mcule MCULE-9973411212
PubChem 1445157
SureChEMBL SCHEMBL1711687
ZINC ZINC000004298812

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