1,2,3-Tris(3-methylbut-2-enyl)guanidine

Details

• Internal ID: f255903e-7af6-4f92-a36a-7b42a19b45ca
• Taxonomy: Organic nitrogen compounds > Organonitrogen compounds > Guanidines
• IUPAC Name: 1,2,3-tris(3-methylbut-2-enyl)guanidine
• SMILES (Canonical): CC(=CCNC(=NCC=C(C)C)NCC=C(C)C)C
• SMILES (Isomeric): CC(=CCNC(=NCC=C(C)C)NCC=C(C)C)C
• InChI: InChI=1S/C16H29N3/c1-13(2)7-10-17-16(18-11-8-14(3)4)19-12-9-15(5)6/h7-9H,10-12H2,1-6H3,(H2,17,18,19)
• InChI Key: QNYKAPDLFBDEOG-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₂₉N₃
• Molecular Weight: 263.42 g/mol
• Exact Mass: 263.236147938 g/mol
• Topological Polar Surface Area (TPSA): 36.40 Ų
• XlogP: 4.10

Synonyms

• N-1,N-2,N-3-triisopentenylguanidine
• 1,2,3-tris(3-methylbut-2-enyl)guanidine

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
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	92.88%	95.58%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.90%	91.11%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	90.85%	83.57%
CHEMBL2581	P07339	Cathepsin D	85.63%	98.95%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	85.30%	87.67%
CHEMBL2885	P07451	Carbonic anhydrase III	83.85%	87.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.24%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	81.22%	94.73%
CHEMBL226	P30542	Adenosine A1 receptor	80.57%	95.93%

Plants that contains it

• Alchornea rugosa
• Pterogyne nitens

Cross-Links

• PubChem: 14781546
• LOTUS: LTS0108346
• wikiData: Q104196015