N-[2-(4-Hydroxyphenyl)-2-oxoethyl]butanamide

ID: ALA1811990

Chembl Id: CHEMBL1811990

PubChem CID: 53360341

Max Phase: Preclinical

Molecular Formula: C12H15NO3

Molecular Weight: 221.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCC(=O)NCC(=O)c1ccc(O)cc1

Standard InChI:  InChI=1S/C12H15NO3/c1-2-3-12(16)13-8-11(15)9-4-6-10(14)7-5-9/h4-7,14H,2-3,8H2,1H3,(H,13,16)

Standard InChI Key:  CLIQWBFKECNQNU-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1811990

   N-[2-(4-hydroxyphenyl)-2-oxoethyl]butanamide

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: 221.26

Molecular Weight (Monoisotopic): 221.1052

AlogP: 1.49

#Rotatable Bonds: 5

Polar Surface Area: 66.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 7.73

CX Basic pKa: ┄

CX LogP: 1.27

CX LogD: 1.10

Aromatic Rings: 1

Heavy Atoms: 16

QED Weighted: 0.74

Np Likeness Score: -0.29

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