ID: ALA2287834
Chembl Id: CHEMBL2287834
Cas Number: 106700-29-2
PubChem CID: 6450826
Product Number: P134250
Max Phase: Preclinical
Molecular Formula: C16H22ClNO2
Molecular Weight: 295.81
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCOCCN(C(=O)CCl)C(=C(C)C)c1ccccc1
Standard InChI: InChI=1S/C16H22ClNO2/c1-4-20-11-10-18(15(19)12-17)16(13(2)3)14-8-6-5-7-9-14/h5-9H,4,10-12H2,1-3H3
Standard InChI Key: CSWIKHNSBZVWNQ-UHFFFAOYSA-N
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| Natural Product: Yes | 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 |
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| Molecular Weight: 295.81 | Molecular Weight (Monoisotopic): 295.1339 | AlogP: 3.54 | #Rotatable Bonds: 7 |
| 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: 2.84 | CX LogD: 2.84 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: -0.59 |
| 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] |
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