2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide

Details

• Internal ID: 464a6756-cfde-4bf4-aed3-f4d4664f0d7d
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty amides > N-acyl amines
• IUPAC Name: 2-methyl-N-[4-[3-(2-methylbut-2-enoylamino)propylamino]butyl]but-2-enamide
• SMILES (Canonical): CC=C(C)C(=O)NCCCCNCCCNC(=O)C(=CC)C
• SMILES (Isomeric): CC=C(C)C(=O)NCCCCNCCCNC(=O)C(=CC)C
• InChI: InChI=1S/C17H31N3O2/c1-5-14(3)16(21)19-12-8-7-10-18-11-9-13-20-17(22)15(4)6-2/h5-6,18H,7-13H2,1-4H3,(H,19,21)(H,20,22)
• InChI Key: AFLSJCLCMABYAD-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₃₁N₃O₂
• Molecular Weight: 309.40 g/mol
• Exact Mass: 309.24162724 g/mol
• Topological Polar Surface Area (TPSA): 70.20 Ų
• XlogP: 1.90

Synonyms

There are no found synonyms.

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.83%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.17%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.22%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.78%	99.17%
CHEMBL3892	Q99500	Sphingosine 1-phosphate receptor Edg-3	84.78%	97.29%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	82.24%	94.33%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.97%	91.24%

Plants that contains it

• Ipomoea nil

Cross-Links

• PubChem: 73047750
• LOTUS: LTS0055630
• wikiData: Q104911316