N-(4-hydroxyphenyl)-4-methylbenzamide

ID: ALA274961

Cas Number: 23646-69-7

PubChem CID: 4178408

Max Phase: Preclinical

Molecular Formula: C14H13NO2

Molecular Weight: 227.26

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)Nc2ccc(O)cc2)cc1

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

Standard InChI Key:  GOMRVZGCGJBGPN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   12.0807  -10.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0795  -11.1637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7943  -11.5766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5107  -11.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5078  -10.3328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7925   -9.9237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3635  -11.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6493  -11.1646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3628  -12.4026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9346  -11.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2245  -11.1598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5102  -11.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5091  -12.3969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2282  -12.8097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9395  -12.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7949  -12.8097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2207   -9.9176    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
  5 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA274961

   N-(4-hydroxyphenyl)-4-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: -0.99

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]

Source

Source(1):

• Scientific Literature