Molecule ID: 92475873

IUPAC Name: (E)-3-phenyl-1-[(2R,5R)-2,4,5-trimethylpiperazin-1-yl]prop-2-en-1-one

Description: The molecule is an enamide obtained by formal condensation of the carboxy group of trans-cinnamic acid with the secondary amino group of (2R,5R)-1,2,5-trimethylpiperazine. It has a role as an Aspergillus metabolite. It is a N-acylpiperazine, a N-alkylpiperazine, an alkaloid, an enamide and a tertiary carboxamide. It derives from a trans-cinnamic acid.

SMILES: C[C@@H]1CN(C(=O)/C=C/c2ccccc2)[C@H](C)CN1C

SELFIES: [C][C@@H1][C][N][Branch1][#C][C][=Branch1][C][=O][/C][=C][/C][=C][C][=C][C][=C][Ring1][=Branch1][C@H1][Branch1][C][C][C][N][Ring1][P][C]

InChI: InChI=1S/C16H22N2O/c1-13-12-18(14(2)11-17(13)3)16(19)10-9-15-7-5-4-6-8-15/h4-10,13-14H,11-12H2,1-3H3/b10-9+/t13-,14-/m1/s1

Molecular Properties:
- Polar Surface Area: 23.6 Ų
- LogP: 2.5