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2F1

Summary
Name:1-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
Formula:C19 H21 Br N2 O
Formal charge:0
Formula weight:373.287 Da
Component type:NON-POLYMER

Chemical Identifiers

ProgramVersionName
ACDLabs12.011-(4-bromophenyl)-3-{2-[3-(prop-1-en-2-yl)phenyl]propan-2-yl}urea
OpenEye OEToolkits1.7.61-(4-bromophenyl)-3-[2-(3-prop-1-en-2-ylphenyl)propan-2-yl]urea

Chemical Descriptors

TypeProgramVersionDescriptor
SMILESACDLabs12.01Brc2ccc(NC(=O)NC(c1cccc(/C(=C)C)c1)(C)C)cc2
InChIInChI1.03InChI=1S/C19H21BrN2O/c1-13(2)14-6-5-7-15(12-14)19(3,4)22-18(23)21-17-10-8-16(20)9-11-17/h5-12H,1H2,2-4H3,(H2,21,22,23)
InChIKeyInChI1.03UILINQCNOUGMOK-UHFFFAOYSA-N
SMILES_CANONICALCACTVS3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
SMILESCACTVS3.385CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(Br)cc2
SMILES_CANONICALOpenEye OEToolkits1.7.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br
SMILESOpenEye OEToolkits1.7.6CC(=C)c1cccc(c1)C(C)(C)NC(=O)Nc2ccc(cc2)Br

223532

PDB entries from 2024-08-07

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