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A1BHC

Summary
Name:3-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
Formula:C21 H28 Cl N3 O3
Formal charge:0
Formula weight:405.918 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.523-chloro-5-[({3-[(dimethylamino)methyl]-4-hydroxyphenyl}methyl)amino]-N-(1-hydroxy-2-methylpropan-2-yl)benzamide
OpenEye OEToolkits3.1.0.03-chloranyl-5-[[3-[(dimethylamino)methyl]-4-oxidanyl-phenyl]methylamino]-~{N}-(2-methyl-1-oxidanyl-propan-2-yl)benzamide

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1cc(cc(NCc2ccc(O)c(CN(C)C)c2)c1)C(=O)NC(C)(C)CO
InChIInChI1.06InChI=1S/C21H28ClN3O3/c1-21(2,13-26)24-20(28)15-8-17(22)10-18(9-15)23-11-14-5-6-19(27)16(7-14)12-25(3)4/h5-10,23,26-27H,11-13H2,1-4H3,(H,24,28)
InChIKeyInChI1.06NMZQZQGOPLMGTE-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CN(C)Cc1cc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)ccc1O
SMILESCACTVS3.385CN(C)Cc1cc(CNc2cc(Cl)cc(c2)C(=O)NC(C)(C)CO)ccc1O
SMILES_CANONICALOpenEye OEToolkits3.1.0.0CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2ccc(c(c2)CN(C)C)O
SMILESOpenEye OEToolkits3.1.0.0CC(C)(CO)NC(=O)c1cc(cc(c1)Cl)NCc2ccc(c(c2)CN(C)C)O

246905

PDB entries from 2025-12-31

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