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

Systemtic Name: 2-diethylaminoethyl 4-azanylbenzoate; 1-ethenylpyrrolidin-2-one; 1,3,7-trimethylpurine-2,6-dione Openeye Name: 2-diethylaminoethyl 4-aminobenzoate; 1,3,7-trimethylpurine-2,6-dione; 1-vinylpyrrolidin-2-one CAS Name: 4-aminobenzoic acid 2-diethylaminoethyl ester; 1-ethenyl-2-pyrrolidinone; 1,3,7-trimethylpurine-2,6-dione IUPAC Name: 2-diethylaminoethyl 4-aminobenzoate; 1-ethenylpyrrolidin-2-one; 1,3,7-trimethylpurine-2,6-dione Traditional Name: 4-aminobenzoic acid 2-diethylaminoethyl ester; caffeine; 1-vinyl-2-pyrrolidone Formula: C27H39N7O5 MolecularWeight: 541.64246

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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.C=CN1CCCC1=O

Isomeric SMILES

CCN(CC)CCOC(=O)C1=CC=C(C=C1)N.CN1C=NC2=C1C(=O)N(C(=O)N2C)C.C=CN1CCCC1=O

InChI

InChI=1S/C13H20N2O2.C8H10N4O2.C6H9NO/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;1-2-7-5-3-4-6(7)8/h5-8H,3-4,9-10,14H2,1-2H3;4H,1-3H3;2H,1,3-5H2