2-(phenylamino)cyclohexyl acetate

ID: ALA2261811

PubChem CID: 76333858

Max Phase: Preclinical

Molecular Formula: C14H19NO2

Molecular Weight: 233.31

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC1CCCCC1Nc1ccccc1

Standard InChI:  InChI=1S/C14H19NO2/c1-11(16)17-14-10-6-5-9-13(14)15-12-7-3-2-4-8-12/h2-4,7-8,13-15H,5-6,9-10H2,1H3

Standard InChI Key:  VPIZNHATCOSMLT-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
    1.8407  -15.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8407  -16.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460  -16.5007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513  -16.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2513  -15.2790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460  -14.8663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5460  -14.0491    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537  -13.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2537  -12.8233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9614  -14.0491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9602  -14.8725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667  -15.2831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6627  -16.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684  -16.5120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0783  -16.1054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0781  -15.2840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3718  -14.8771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
  5 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 12  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2261811

   2-(PHENYLAMINO)CYCLOHEXYL ACETATE

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: 233.31

Molecular Weight (Monoisotopic): 233.1416

AlogP: 2.97

#Rotatable Bonds: 3

Polar Surface Area: 38.33

Molecular Species: NEUTRAL

HBA: 3

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 4.18

CX LogP: 2.61

CX LogD: 2.61

Aromatic Rings: 1

Heavy Atoms: 17

QED Weighted: 0.82

Np Likeness Score: 0.48

References

1. Agarwal A, Awasthi SK, Murthy PK.  (2011)  In vivo antifilarial activity of some cyclic and acylic alcohols,  20  (4): [10.1007/s00044-010-9331-4]

Source

Source(1):

• Scientific Literature