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A1BGQ

Summary
Name:N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide
Formula:C22 H27 N3 O2
Formal charge:0
Formula weight:365.469 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52N-[(2S)-3-[4-(aminomethyl)phenyl]-1-oxo-1-(piperidin-1-yl)propan-2-yl]benzamide
OpenEye OEToolkits3.1.0.0~{N}-[(2~{S})-3-[4-(aminomethyl)phenyl]-1-oxidanylidene-1-piperidin-1-yl-propan-2-yl]benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52O=C(C(Cc1ccc(CN)cc1)NC(=O)c1ccccc1)N1CCCCC1
InChIInChI1.06InChI=1S/C22H27N3O2/c23-16-18-11-9-17(10-12-18)15-20(22(27)25-13-5-2-6-14-25)24-21(26)19-7-3-1-4-8-19/h1,3-4,7-12,20H,2,5-6,13-16,23H2,(H,24,26)/t20-/m0/s1
InChIKeyInChI1.06ZEXKKFHGSAYAJI-FQEVSTJZSA-N
SMILES_CANONICALCACTVS3.385NCc1ccc(C[C@H](NC(=O)c2ccccc2)C(=O)N3CCCCC3)cc1
SMILESCACTVS3.385NCc1ccc(C[CH](NC(=O)c2ccccc2)C(=O)N3CCCCC3)cc1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)C(=O)N[C@@H](Cc2ccc(cc2)CN)C(=O)N3CCCCC3
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)C(=O)NC(Cc2ccc(cc2)CN)C(=O)N3CCCCC3

250059

PDB entries from 2026-03-04

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