4-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]butanoic acid

Systemtic Name: 4-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]butanoic acid Openeye Name: 4-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyano-quinazolin-2-yl]-methyl-amino]butanoic acid CAS Name: 4-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyano-2-quinazolinyl]-methylamino]butanoic acid IUPAC Name: 4-[[4-(1,3-benzodioxol-5-ylmethylamino)-6-cyanoquinazolin-2-yl]-methylamino]butanoic acid Traditional Name: 4-[[6-cyano-4-(piperonylamino)quinazolin-2-yl]-methyl-amino]butyric acid Formula: C22H21N5O4 MolecularWeight: 419.43324

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Descriptors Computed from Structure

Canonical SMILES:

CN(CCCC(=O)O)C1=NC2=C(C=C(C=C2)C#N)C(=N1)NCC3=CC4=C(C=C3)OCO4

Isomeric SMILES

CN(CCCC(=O)O)C1=NC2=C(C=C(C=C2)C#N)C(=N1)NCC3=CC4=C(C=C3)OCO4

InChI

InChI=1S/C22H21N5O4/c1-27(8-2-3-20(28)29)22-25-17-6-4-14(11-23)9-16(17)21(26-22)24-12-15-5-7-18-19(10-15)31-13-30-18/h4-7,9-10H,2-3,8,12-13H2,1H3,(H,28,29)(H,24,25,26)