Summary

IMPPAT Phytochemical identifier: IMPHY001093

Phytochemical name: N-[3-(4-methylpiperazin-1-yl)-1-(4-methylsulfanylphenyl)-3-oxoprop-1-en-2-yl]benzamide

Synonymous chemical names:
alstonerine

External chemical identifiers:
CID:1038238

---

Chemical structure information

SMILES:
CSc1ccc(cc1)C=C(C(=O)N1CCN(CC1)C)NC(=O)c1ccccc1

InChI:
InChI=1S/C22H25N3O2S/c1-24-12-14-25(15-13-24)22(27)20(16-17-8-10-19(28-2)11-9-17)23-21(26)18-6-4-3-5-7-18/h3-11,16H,12-15H2,1-2H3,(H,23,26)

InChIKey:
ILGFAGCIZCYDBW-UHFFFAOYSA-N

DeepSMILES:
CScccccc6))C=CC=O)NCCNCC6))C))))))NC=O)cccccc6

Functional groups:
CN(C)C, cC=C(NC(c)=O)C(=O)N(C)C, cSC

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(NC(=Cc1ccccc1)C(=O)N1CCNCC1)c1ccccc1

Scaffold Graph/Node level:
OC(NC(CC1CCCCC1)C(O)N1CCNCC1)C1CCCCC1

Scaffold Graph level:
CC(CC(CC1CCCCC1)C(C)C1CCCCC1)C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: -1.436

---

Chemical structure download