2-Butylbenzamide

Details

• Internal ID: 8558b03f-0bea-468e-8f47-6d2e889c9c7e
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzamides
• IUPAC Name: 2-butylbenzamide
• SMILES (Canonical): CCCCC1=CC=CC=C1C(=O)N
• SMILES (Isomeric): CCCCC1=CC=CC=C1C(=O)N
• InChI: InChI=1S/C11H15NO/c1-2-3-6-9-7-4-5-8-10(9)11(12)13/h4-5,7-8H,2-3,6H2,1H3,(H2,12,13)
• InChI Key: HEFNEJFJFIYIDG-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₅NO
• Molecular Weight: 177.24 g/mol
• Exact Mass: 177.115364102 g/mol
• Topological Polar Surface Area (TPSA): 43.10 Ų
• XlogP: 2.30

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
CHEMBL2581	P07339	Cathepsin D	96.38%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.11%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.68%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.94%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.29%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	84.00%	97.25%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.57%	99.17%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.64%	96.95%
CHEMBL3401	O75469	Pregnane X receptor	80.55%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.53%	95.50%
CHEMBL2321614	Q9NPC2	Potassium channel subfamily K member 9	80.16%	80.00%

Plants that contains it

• Rhaphidophora decursiva

Cross-Links

• PubChem: 15468173
• LOTUS: LTS0222020
• wikiData: Q105109516