N-(4-hydroxyphenyl)benzamide

ID: ALA229937

Cas Number: 15457-50-8

PubChem CID: 459327

Max Phase: Preclinical

Molecular Formula: C13H11NO2

Molecular Weight: 213.24

Molecule Type: Small molecule

Names and Identifiers

Synonyms: N-(4-Hydroxyphenyl)Benzamide | N-(4-hydroxyphenyl)benzamide|15457-50-8|p-Benzamidophenol|Benzamide, N-(4-hydroxyphenyl)-|N-(4-Hydroxy-phenyl)-benzamide|4'-Hydroxybenzanilide|p-(N-Benzoylamino)phenol|N-(4-hydroxyphenyl)-benzamide|p-benzoylaminophenol|4-benzoylamino-phenol|N-benzoyl 4-hydroxyaniline|Oprea1_026787|Oprea1_270140|SCHEMBL679222|CHEMBL229937|DTXSID80165666|CVPWYDXAVJCNAG-UHFFFAOYSA-N|1-N-(4-Hydroxy-phenyl)-benzamide|MFCD00454145|AKOS000266826|AS-17960|CS-0307853|FT-0742194|EN300-08969|Show More⌵

Canonical SMILES:  O=C(Nc1ccc(O)cc1)c1ccccc1

Standard InChI:  InChI=1S/C13H11NO2/c15-12-8-6-11(7-9-12)14-13(16)10-4-2-1-3-5-10/h1-9,15H,(H,14,16)

Standard InChI Key:  CVPWYDXAVJCNAG-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
   -4.8092   -2.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8104   -3.6277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0975   -4.0405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3782   -3.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3814   -2.7962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0995   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6689   -2.3801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9526   -2.7891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2402   -2.3731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5278   -2.7848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1840   -2.3694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804   -1.5436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5412   -1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2501   -1.5525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6731   -1.5553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8921   -1.1266    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  8  1  0
  8  9  1  0
  4  5  1  0
  9 10  2  0
  2  3  1  0
 10 11  1  0
  5  6  2  0
 11 12  2  0
  6  1  1  0
 12 13  1  0
  1  2  2  0
 13 14  2  0
 14  9  1  0
  5  7  1  0
  7 15  2  0
  3  4  2  0
 12 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA229937

   N-(4-hydroxyphenyl)benzamide

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: 213.24

Molecular Weight (Monoisotopic): 213.0790

AlogP: 2.64

#Rotatable Bonds: 2

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: 9.44

CX Basic pKa: ┄

CX LogP: 2.76

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 16

QED Weighted: 0.75

Np Likeness Score: -0.86

References

1. Kumar A, Narasimhan B, Kumar D..  (2007)  Synthesis, antimicrobial, and QSAR studies of substituted benzamides.,  15  (12): [PMID:17428669] [10.1016/j.bmc.2007.03.074]

2. Hansen HC, Chiacchia FS, Patel R, Wong NC, Khlebnikov V, Jankowska R, Patel K, Reddy MM..  (2010)  Stilbene analogs as inducers of apolipoprotein-I transcription.,  45  (5): [PMID:20106565] [10.1016/j.ejmech.2009.12.076]

Source

Source(1):

• Scientific Literature