SID4257237

ID: ALA1604878

Cas Number: 333985-78-7

PubChem CID: 1829960

Max Phase: Preclinical

Molecular Formula: C11H20N2O3

Molecular Weight: 228.29

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1CCN(C(=O)N(C)C)CC1

Standard InChI:  InChI=1S/C11H20N2O3/c1-4-16-10(14)9-5-7-13(8-6-9)11(15)12(2)3/h9H,4-8H2,1-3H3

Standard InChI Key:  DEOCAVMFASHQNK-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 16 16  0  0  0  0  0  0  0  0999 V2000
   -0.7600    1.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -2.4508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    1.6742    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -1.2133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -2.4508    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    0.4367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600   -0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -0.8008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0455    1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690    0.0242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6690   -3.2758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3835   -2.0383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7600    2.4992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4744    2.9117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0
  1 15  1  0
  2  7  2  0
  3 10  2  0
  4  7  1  0
  4  8  1  0
  4  9  1  0
  5  7  1  0
  5 13  1  0
  5 14  1  0
  6 10  1  0
  6 11  1  0
  6 12  1  0
  8 11  1  0
  9 12  1  0
 15 16  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA1604878

   Ethyl 1-(dimethylcarbamoyl)piperidine-4-carboxylate

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: 228.29

Molecular Weight (Monoisotopic): 228.1474

AlogP: 0.94

#Rotatable Bonds: 2

Polar Surface Area: 49.85

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.11

CX LogD: 0.11

Aromatic Rings: ┄

Heavy Atoms: 16

QED Weighted: 0.66

Np Likeness Score: -1.38

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays