N-(3-aminopropyl)-N-phenylbenzamide

ID: ALA3588907

PubChem CID: 4657799

Max Phase: Preclinical

Molecular Formula: C16H18N2O

Molecular Weight: 254.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NCCCN(C(=O)c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C16H18N2O/c17-12-7-13-18(15-10-5-2-6-11-15)16(19)14-8-3-1-4-9-14/h1-6,8-11H,7,12-13,17H2

Standard InChI Key:  PWOTVYBICZWUOI-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 19 20  0  0  0  0  0  0  0  0999 V2000
    1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2990   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0044   -3.0009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2929   -3.7558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3340   -3.1590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2886   -5.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5839   -6.0130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5767   -7.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -8.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0214   -7.5003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0141   -6.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3050   -3.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3076   -5.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6082   -5.9995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6104   -7.1995    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  1  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 10  1  0
  7 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA3588907

   N-(3-aminopropyl)-N-phenylbenzamide

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: 254.33

Molecular Weight (Monoisotopic): 254.1419

AlogP: 2.68

#Rotatable Bonds: 5

Polar Surface Area: 46.33

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 9.77

CX LogP: 2.19

CX LogD: -0.09

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.89

Np Likeness Score: -1.17

References

1. Szőllősi E, Bobok A, Kiss L, Vass M, Kurkó D, Kolok S, Visegrády A, Keserű GM..  (2015)  Cell-based and virtual fragment screening for adrenergic α2C receptor agonists.,  23  (14): [PMID:25648685] [10.1016/j.bmc.2015.01.013]

Source

Source(1):

• Scientific Literature