2-morpholinocyclohexyl acetate

ID: ALA2261814

PubChem CID: 76323026

Max Phase: Preclinical

Molecular Formula: C12H21NO3

Molecular Weight: 227.30

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)OC1CCCCC1N1CCOCC1

Standard InChI:  InChI=1S/C12H21NO3/c1-10(14)16-12-5-3-2-4-11(12)13-6-8-15-9-7-13/h11-12H,2-9H2,1H3

Standard InChI Key:  JAKGGEPYIBFOKO-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 17  0  0  0  0  0  0  0  0999 V2000
    3.9704  -20.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9704  -21.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757  -21.6927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810  -21.2882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3810  -20.4711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757  -20.0583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6757  -19.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680  -18.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9680  -18.0154    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2603  -19.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0867  -20.0655    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7930  -20.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4998  -20.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5064  -19.2577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8001  -18.8449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0871  -19.2496    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
M  END

Alternative Forms

1. Parent:

   

   ALA2261814

   2-MORPHOLINOCYCLOHEXYL 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: 227.30

Molecular Weight (Monoisotopic): 227.1521

AlogP: 1.19

#Rotatable Bonds: 2

Polar Surface Area: 38.77

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.25

CX LogP: 1.14

CX LogD: 0.91

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: 0.45

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