1-(2-allylphenoxy)-3-(1-methylpiperidin-4-ylamino)propan-2-ol

ID: ALA1083669

PubChem CID: 46889769

Max Phase: Preclinical

Molecular Formula: C18H28N2O2

Molecular Weight: 304.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C=CCc1ccccc1OCC(O)CNC1CCN(C)CC1

Standard InChI:  InChI=1S/C18H28N2O2/c1-3-6-15-7-4-5-8-18(15)22-14-17(21)13-19-16-9-11-20(2)12-10-16/h3-5,7-8,16-17,19,21H,1,6,9-14H2,2H3

Standard InChI Key:  DBKJAXLCJUCMFZ-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 22 23  0  0  0  0  0  0  0  0999 V2000
    3.8122   -6.7527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5287   -6.3394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5258   -5.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2387   -5.0936    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9547   -5.5034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6677   -5.0883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3837   -5.4981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6645   -4.2633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0966   -5.0829    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125   -5.4958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0974   -6.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0940   -5.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8063   -5.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8063   -6.3233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5180   -6.7361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2361   -6.3262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2377   -5.4987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5214   -5.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9491   -6.7411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8036   -4.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5167   -3.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5140   -3.0324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  2  0
  1  2  2  0
 12 13  1  0
  4  5  1  0
 11  1  1  0
 10 14  1  0
  5  6  1  0
  2  3  1  0
  6  7  1  0
  3 13  2  0
  6  8  1  0
 10 18  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 16 19  1  0
  7  9  1  0
 13 20  1  0
  9 10  1  0
 20 21  1  0
  3  4  1  0
 21 22  2  0
M  END

Alternative Forms

1. Parent:

   

   ALA1083669

   1-(2-Allylphenoxy)-3-(1-methylpiperidin-4-ylamino)propan-2-ol

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: 304.43

Molecular Weight (Monoisotopic): 304.2151

AlogP: 1.84

#Rotatable Bonds: 8

Polar Surface Area: 44.73

Molecular Species: BASE

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.64

CX LogP: 1.95

CX LogD: -0.43

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.72

Np Likeness Score: -0.45

References

1. Tasler S, Baumgartner R, Aschenbrenner A, Ammendola A, Wolf K, Wieber T, Schachtner J, Blisse M, Quotschalla U, Ney P..  (2010)  A vHTS approach for the identification of beta-adrenoceptor ligands.,  20  (11): [PMID:20434333] [10.1016/j.bmcl.2010.04.009]

Source

Source(1):

• Scientific Literature