N-[2-(2-Hydroxy-3-phenoxy-propylamino)-2-methyl-propyl]-isobutyramide hydrate

ID: ALA3392267

PubChem CID: 118725273

Max Phase: Preclinical

Molecular Formula: C17H30N2O4

Molecular Weight: 308.42

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)C(=O)NCC(C)(C)NCC(O)COc1ccccc1.O

Standard InChI:  InChI=1S/C17H28N2O3.H2O/c1-13(2)16(21)18-12-17(3,4)19-10-14(20)11-22-15-8-6-5-7-9-15;/h5-9,13-14,19-20H,10-12H2,1-4H3,(H,18,21);1H2

Standard InChI Key:  JUVTUQVYXYNJSM-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 23 22  0  0  0  0  0  0  0  0999 V2000
    6.5116  -11.6973    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -8.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6292   -8.6917    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4875   -8.2750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3417   -7.4542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -8.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9167   -8.2792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6292   -8.2667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542   -8.7000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0542   -8.2667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7667   -8.6875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3417   -8.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -8.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0625   -7.4417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2000   -9.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9875   -7.8917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7750   -8.2875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0542   -9.5250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9125   -9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -8.2542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2000   -9.9042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -8.6750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4917   -9.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0
  4  6  1  0
  5  2  2  0
  6  7  1  0
  7  3  1  0
  8 12  1  0
  9  2  1  0
 10 11  1  0
 11  4  1  0
 12 10  1  0
 13  8  1  0
 14 10  1  0
 15  6  1  0
 16  6  1  0
 17  9  1  0
 18  9  1  0
 19 13  2  0
 20 13  1  0
 21 19  1  0
 22 20  2  0
 23 22  1  0
 21 23  2  0
M  END

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: 308.42

Molecular Weight (Monoisotopic): 308.2100

AlogP: 1.57

#Rotatable Bonds: 9

Polar Surface Area: 70.59

Molecular Species: BASE

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.97

CX LogP: 1.78

CX LogD: 0.21

Aromatic Rings: 1

Heavy Atoms: 22

QED Weighted: 0.65

Np Likeness Score: -0.76

References

1. Lare MS, Smith LH..  (1982)  Beta-adrenergic blocking agents. 22. 1-Phenoxy-3-[[(substituted-amido) alkyl]amino]-2-propanols.,  25  (11): [PMID:6128420] [10.1021/jm00353a004]

Source

Source(1):

• Scientific Literature