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A1B87

Summary
Name:benzyl (3-{[4-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate
Formula:C23 H22 Cl N3 O3
Formal charge:0
Formula weight:423.892 Da
Component type:non-polymer

Chemical Identifiers

ProgramVersionName
ACDLabs14.52benzyl (3-{[4-(2-aminoethyl)phenyl]carbamoyl}-5-chlorophenyl)carbamate
OpenEye OEToolkits3.1.0.0(phenylmethyl) ~{N}-[3-[[4-(2-azanylethyl)phenyl]carbamoyl]-5-chloranyl-phenyl]carbamate

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs14.52Clc1cc(cc(NC(=O)OCc2ccccc2)c1)C(=O)Nc1ccc(CCN)cc1
InChIInChI1.06InChI=1S/C23H22ClN3O3/c24-19-12-18(22(28)26-20-8-6-16(7-9-20)10-11-25)13-21(14-19)27-23(29)30-15-17-4-2-1-3-5-17/h1-9,12-14H,10-11,15,25H2,(H,26,28)(H,27,29)
InChIKeyInChI1.06QDSOVDRCRGAQAG-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385NCCc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
SMILESCACTVS3.385NCCc1ccc(NC(=O)c2cc(Cl)cc(NC(=O)OCc3ccccc3)c2)cc1
SMILES_CANONICALOpenEye OEToolkits3.1.0.0c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3ccc(cc3)CCN
SMILESOpenEye OEToolkits3.1.0.0c1ccc(cc1)COC(=O)Nc2cc(cc(c2)Cl)C(=O)Nc3ccc(cc3)CCN

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PDB entries from 2026-02-11

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