EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:111398 - 5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester

ChEBI IDCHEBI:111398
ChEBI Name5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester
Stars
DownloadsMolfile
FormulaC22H25N3O5
Net Charge0
Average Mass411.458
Monoisotopic Mass411.17942
SMILESO=C(COC(=O)c1cc([N+](=O)[O-])ccc1NCc1ccccc1)NC1CCCCC1
InChIInChI=1S/C22H25N3O5/c26-21(24-17-9-5-2-6-10-17)15-30-22(27)19-13-18(25(28)29)11-12-20(19)23-14-16-7-3-1-4-8-16/h1,3-4,7-8,11-13,17,23H,2,5-6,9-10,14-15H2,(H,24,26)
InChIKeyPIOGBLCJURIDAW-UHFFFAOYSA-N
Roles Classification
Chemical Role:
Bronsted base  A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
ChEBI Ontology
Outgoing Relation(s)
5-nitro-2-[(phenylmethyl)amino]benzoic acid [2-(cyclohexylamino)-2-oxoethyl] ester (CHEBI:111398) is a aromatic amine (CHEBI:33860)
Manual XrefsDatabases
LSM-22854LINCS