Molecule ID: 46173376

IUPAC Name: (E)-N-[4-(diaminomethylideneamino)butyl]-3-(4-hydroxy-3-methoxyphenyl)prop-2-enamide

Description: The molecule is a member of the class of cinnamamides obtained by formal condensation of the carboxy group of ferulic acid with the amino group of agmatine. It has a role as an antifungal agent, an EC 5.99.1.2 (DNA topoisomerase) inhibitor and a plant metabolite. It is an alkaloid and a 4-hydroxy-3-methoxycinnamoylagmatine. It derives from an agmatine and a ferulic acid.

SMILES: COc1cc(/C=C/C(O)=NCCCCNC(=N)N)ccc1O

SELFIES: [C][O][C][=C][C][Branch2][Ring1][C][/C][=C][/C][Branch1][C][O][=N][C][C][C][C][N][C][=Branch1][C][=N][N][=C][C][=C][Ring2][Ring1][Ring1][O]

InChI: InChI=1S/C15H22N4O3/c1-22-13-10-11(4-6-12(13)20)5-7-14(21)18-8-2-3-9-19-15(16)17/h4-7,10,20H,2-3,8-9H2,1H3,(H,18,21)(H4,16,17,19)/b7-5+

Molecular Properties:
- Polar Surface Area: 123.0 Ų
- LogP: 0.4