N-[2-(4-Methoxy-phenyl)-ethyl]-acetamide

ID: ALA53721

Chembl Id: CHEMBL53721

Cas Number: 54815-19-9

PubChem CID: 584258

Max Phase: Preclinical

Molecular Formula: C11H15NO2

Molecular Weight: 193.25

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCNC(C)=O)cc1

Standard InChI:  InChI=1S/C11H15NO2/c1-9(13)12-8-7-10-3-5-11(14-2)6-4-10/h3-6H,7-8H2,1-2H3,(H,12,13)

Standard InChI Key:  VIFWHZYHQSVJGD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA53721

   N-[2-(4-Methoxyphenyl)ethyl]acetamide

Molecule Features

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

Calculated Properties

Molecular Weight: 193.25

Molecular Weight (Monoisotopic): 193.1103

AlogP: 1.37

#Rotatable Bonds: 4

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 1.05

CX LogD: 1.05

Aromatic Rings: 1

Heavy Atoms: 14

QED Weighted: 0.78

Np Likeness Score: -0.58

References

1. Garratt PJ, Travard S, Vonhoff S, Tsotinis A, Sugden D..  (1996)  Mapping the melatonin receptor. 4. Comparison of the binding affinities of a series of substituted phenylalkyl amides.,  39  (9): [PMID:8627603] [10.1021/jm9508189]

2. Langlois M, Brémont B, Shen S, Poncet A, Andrieux J, Sicsic S, Serraz I, Mathé-Allainmat M, Renard P, Delagrange P..  (1995)  Design and synthesis of new naphthalenic derivatives as ligands for 2-[125I]iodomelatonin binding sites.,  38  (12): [PMID:7783136] [10.1021/jm00012a004]

3. Copinga S, Tepper PG, Grol CJ, Horn AS, Dubocovich ML..  (1993)  2-Amido-8-methoxytetralins: a series of nonindolic melatonin-like agents.,  36  (20): [PMID:8411005] [10.1021/jm00072a008]

4. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays