1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylbutoxy)-1-benzofuran-5-yl]-3-methyl-urea hydrate

Systemtic Name: 1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylbutoxy)-1-benzofuran-5-yl]-3-methyl-urea hydrate Openeye Name: 1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylbutoxy)benzofuran-5-yl]-3-methyl-urea hydrate CAS Name: 1-[4,7-dimethoxy-6-[2-(1-pyrrolidinyl)butoxy]-5-benzofuranyl]-3-methylurea hydrate IUPAC Name: 1-[4,7-dimethoxy-6-(2-pyrrolidin-1-ylbutoxy)-1-benzofuran-5-yl]-3-methylurea hydrate Traditional Name: 1-[4,7-dimethoxy-6-(2-pyrrolidinobutoxy)benzofuran-5-yl]-3-methyl-urea hydrate Formula: C60H89N9O16 MolecularWeight: 1192.39936

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Descriptors Computed from Structure

Canonical SMILES:

CCC(COC1=C(C2=C(C=CO2)C(=C1NC(=O)NC)OC)OC)N3CCCC3.CCC(COC1=C(C2=C(C=CO2)C(=C1NC(=O)NC)OC)OC)N3CCCC3.CCC(COC1=C(C2=C(C=CO2)C(=C1NC(=O)NC)OC)OC)N3CCCC3.O

Isomeric SMILES

CCC(COC1=C(C2=C(C=CO2)C(=C1NC(=O)NC)OC)OC)N3CCCC3.CCC(COC1=C(C2=C(C=CO2)C(=C1NC(=O)NC)OC)OC)N3CCCC3.CCC(COC1=C(C2=C(C=CO2)C(=C1NC(=O)NC)OC)OC)N3CCCC3.O

InChI

InChI=1S/3C20H29N3O5.H2O/c3*1-5-13(23-9-6-7-10-23)12-28-18-15(22-20(24)21-2)16(25-3)14-8-11-27-17(14)19(18)26-4;/h3*8,11,13H,5-7,9-10,12H2,1-4H3,(H2,21,22,24);1H2