2-diethylaminoethyl 4-azanylbenzoate; 1,3,7-trimethylpurine-2,6-dione; hydrochloride

Systemtic Name: 2-diethylaminoethyl 4-azanylbenzoate; 1,3,7-trimethylpurine-2,6-dione; hydrochloride Openeye Name: 2-diethylaminoethyl 4-aminobenzoate; 1,3,7-trimethylpurine-2,6-dione; hydrochloride CAS Name: 4-aminobenzoic acid 2-diethylaminoethyl ester; 1,3,7-trimethylpurine-2,6-dione; hydrochloride IUPAC Name: 2-diethylaminoethyl 4-aminobenzoate; 1,3,7-trimethylpurine-2,6-dione; hydrochloride Traditional Name: 4-aminobenzoic acid 2-diethylaminoethyl ester; caffeine; hydrochloride Formula: C21H31ClN6O4 MolecularWeight: 466.96164

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Descriptors Computed from Structure

Canonical SMILES:

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cl

Isomeric SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.Cl

InChI

InChI=1S/C13H20N2O2.C8H10N4O2.ClH/c1-3-15(4-2)9-10-17-13(16)11-5-7-12(14)8-6-11;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;/h5-8H,3-4,9-10,14H2,1-2H3;4H,1-3H3;1H