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2-chloro-N-(1-(2,5-dimethylphenyl)-2-methylprop-1-enyl)-N-(2-methoxyethyl)acetamide

ID: ALA2288061

Chembl Id: CHEMBL2288061

PubChem CID: 14326557

Max Phase: Preclinical

Molecular Formula: C17H24ClNO2

Molecular Weight: 309.84

Molecule Type: Small molecule

Associated Items:

Bioactivity Summary Target Summary Assay Summary

Names and Identifiers

Canonical SMILES: COCCN(C(=O)CCl)C(=C(C)C)c1cc(C)ccc1C

Standard InChI: InChI=1S/C17H24ClNO2/c1-12(2)17(15-10-13(3)6-7-14(15)4)19(8-9-21-5)16(20)11-18/h6-7,10H,8-9,11H2,1-5H3

Standard InChI Key: BFQQNBMZFRTWOF-UHFFFAOYSA-N

Parent:

ALA2288061
2-chloro-N-[1-(2,5-dimethylphenyl)-2-methylprop-1-enyl]-N-(2-methoxyethyl)acetamide

Pontederia vaginalis (622 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Schoenoplectiella juncoides (1014 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Cyperus difformis (556 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Echinochloa oryzicola (1513 Activities)

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Natural Product: No	Oral: No	Chemical Probe: No	Parenteral: No
Molecule Type: Small molecule	Topical: No	First In Class: No	Black Box: No
Chirality: No	Availability: No	Prodrug: No

MESH ID	MESH Heading	EFO IDs	EFO Terms	Max Phase for Indication	References

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Molecular Weight: 309.84	Molecular Weight (Monoisotopic): 309.1496	AlogP: 3.77	#Rotatable Bonds: 6
Polar Surface Area: 29.54	Molecular Species: NEUTRAL	HBA: 2	HBD: 0
#RO5 Violations: 0	HBA (Lipinski): 3	HBD (Lipinski): 0	#RO5 Violations (Lipinski): 0
CX Acidic pKa:	CX Basic pKa:	CX LogP: 3.51	CX LogD: 3.51
Aromatic Rings: 1	Heavy Atoms: 21	QED Weighted: 0.75	Np Likeness Score: -0.82

1. OKAMOTO H, KATO S, KOBUTANI T, OGASAWARA M, KONNAI M, TAKEMATSU T. (1991) Herbicidally Active N-(1-Arylethenyl)-2-chloroacetamides Bearing an Alkyloxyalkyl Moiety., 55 (11): [10.1271/bbb1961.55.2737]

Source(1):