4-[3-(tert-butylamino)-2-oxidanyl-propoxy]-3-(2-phenylethynyl)benzamide hydrate

Systemtic Name: 4-[3-(tert-butylamino)-2-oxidanyl-propoxy]-3-(2-phenylethynyl)benzamide hydrate Openeye Name: 4-[3-(tert-butylamino)-2-hydroxy-propoxy]-3-(2-phenylethynyl)benzamide hydrate CAS Name: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(2-phenylethynyl)benzamide hydrate IUPAC Name: 4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-(2-phenylethynyl)benzamide hydrate Traditional Name: 4-[3-(tert-butylamino)-2-hydroxy-propoxy]-3-(2-phenylethynyl)benzamide hydrate Formula: C22H28N2O4 MolecularWeight: 384.46872

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)(C)NCC(COC1=C(C=C(C=C1)C(=O)N)C#CC2=CC=CC=C2)O.O

Isomeric SMILES

CC(C)(C)NCC(COC1=C(C=C(C=C1)C(=O)N)C#CC2=CC=CC=C2)O.O

InChI

InChI=1S/C22H26N2O3.H2O/c1-22(2,3)24-14-19(25)15-27-20-12-11-18(21(23)26)13-17(20)10-9-16-7-5-4-6-8-16;/h4-8,11-13,19,24-25H,14-15H2,1-3H3,(H2,23,26);1H2