2-ethoxybenzamide; N-(4-hydroxyphenyl)ethanamide; 1,3,7-trimethylpurine-2,6-dione

Systemtic Name: 2-ethoxybenzamide; N-(4-hydroxyphenyl)ethanamide; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-ethoxybenzamide; N-(4-hydroxyphenyl)acetamide; 1,3,7-trimethylpurine-2,6-dione CAS Name: 2-ethoxybenzamide; N-(4-hydroxyphenyl)acetamide; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-ethoxybenzamide; N-(4-hydroxyphenyl)acetamide; 1,3,7-trimethylpurine-2,6-dione Traditional Name: caffeine; 2-ethoxybenzamide; N-(4-hydroxyphenyl)acetamide Formula: C25H30N6O6 MolecularWeight: 510.5423

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Descriptors Computed from Structure

Canonical SMILES:

CCOC1=CC=CC=C1C(=O)N.CC(=O)NC1=CC=C(C=C1)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

Isomeric SMILES

CCOC1=CC=CC=C1C(=O)N.CC(=O)NC1=CC=C(C=C1)O.CN1C=NC2=C1C(=O)N(C(=O)N2C)C

InChI

InChI=1S/C9H11NO2.C8H10N4O2.C8H9NO2/c1-2-12-8-6-4-3-5-7(8)9(10)11;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;1-6(10)9-7-2-4-8(11)5-3-7/h3-6H,2H2,1H3,(H2,10,11);4H,1-3H3;2-5,11H,1H3,(H,9,10)