N-[(E)-2-(4-Hydroxyphenyl)ethenyl]-3-methylbutanamide

ID: ALA1811992

Chembl Id: CHEMBL1811992

PubChem CID: 53360342

Max Phase: Preclinical

Molecular Formula: C13H17NO2

Molecular Weight: 219.28

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)CC(=O)N/C=C/c1ccc(O)cc1

Standard InChI:  InChI=1S/C13H17NO2/c1-10(2)9-13(16)14-8-7-11-3-5-12(15)6-4-11/h3-8,10,15H,9H2,1-2H3,(H,14,16)/b8-7+

Standard InChI Key:  HPFHYVCJRAWMEL-BQYQJAHWSA-N

Alternative Forms

1. Parent:

   

   ALA1811992

   N-[(E)-2-(4-hydroxyphenyl)ethenyl]-3-methylbutanamide

Molecule Features

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

Calculated Properties

Molecular Weight: 219.28

Molecular Weight (Monoisotopic): 219.1259

AlogP: 2.53

#Rotatable Bonds: 4

Polar Surface Area: 49.33

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 9.45

CX Basic pKa: ┄

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.82

Np Likeness Score: 0.77

References

1. Zander W, Mohr KI, Gerth K, Jansen R, Müller R..  (2011)  p-hydroxyacetophenone amides from Cystobacter ferrugineus, strain Cb G35.,  74  (6): [PMID:21591808] [10.1021/np1006789]

Source

Source(1):

• Scientific Literature