2-(4-methylpiperazin-1-yl)cyclohexyl acetate

ID: ALA2262083

PubChem CID: 76319411

Max Phase: Preclinical

Molecular Formula: C13H24N2O2

Molecular Weight: 240.35

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC1CCCCC1N1CCN(C)CC1

Standard InChI:  InChI=1S/C13H24N2O2/c1-11(16)17-13-6-4-3-5-12(13)15-9-7-14(2)8-10-15/h12-13H,3-10H2,1-2H3

Standard InChI Key:  KPLUVBAAESESHN-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 17 18  0  0  0  0  0  0  0  0999 V2000
   12.8068  -20.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8068  -21.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5121  -21.6267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2173  -21.2222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2173  -20.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5121  -19.9923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5121  -19.1751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8044  -18.7665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8044  -17.9493    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0967  -19.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9231  -19.9994    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6294  -20.4123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3362  -20.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3428  -19.1917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.6365  -18.7789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9235  -19.1835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0532  -18.7879    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
 11 12  1  0
 11 16  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
  5 11  1  0
 14 17  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2262083

   [2-(4-Methylpiperazin-1-yl)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: 240.35

Molecular Weight (Monoisotopic): 240.1838

AlogP: 1.11

#Rotatable Bonds: 2

Polar Surface Area: 32.78

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.11

CX LogP: 1.20

CX LogD: 0.42

Aromatic Rings: ┄

Heavy Atoms: 17

QED Weighted: 0.68

Np Likeness Score: 0.50

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