N-(4-hydroxyphenyl)-3-methylbenzamide

ID: ALA229887

Cas Number: 314751-32-1

PubChem CID: 836078

Max Phase: Preclinical

Molecular Formula: C14H13NO2

Molecular Weight: 227.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cccc(C(=O)Nc2ccc(O)cc2)c1

Standard InChI:  InChI=1S/C14H13NO2/c1-10-3-2-4-11(9-10)14(17)15-12-5-7-13(16)8-6-12/h2-9,16H,1H3,(H,15,17)

Standard InChI Key:  SAKAFVKKYGXYEN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   -0.3431  -10.4333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3443  -11.2607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3706  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0870  -11.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0841  -10.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3688  -10.0205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0604  -11.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7746  -11.2615    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611  -12.4996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4894  -11.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1996  -11.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9140  -11.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9151  -12.4939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1959  -12.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4845  -12.4932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6293  -12.9068    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8021  -11.6716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  7  9  2  0
  2  7  1  0
  4  5  1  0
  8 10  1  0
  2  3  1  0
 10 11  2  0
  5  6  2  0
 11 12  1  0
  6  1  1  0
 12 13  2  0
  1  2  2  0
 13 14  1  0
  3  4  2  0
 14 15  2  0
 15 10  1  0
 13 16  1  0
  7  8  1  0
  4 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA229887

   N-(4-hydroxyphenyl)-3-methylbenzamide

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: 227.26

Molecular Weight (Monoisotopic): 227.0946

AlogP: 2.95

#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: 3.27

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 17

QED Weighted: 0.77

Np Likeness Score: -1.23

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. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays