N-ethyl-N-tritylethanamine

ID: ALA2086863

Cas Number: 20020-78-4

PubChem CID: 190234

Max Phase: Preclinical

Molecular Formula: C23H25N

Molecular Weight: 315.46

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCN(CC)C(c1ccccc1)(c1ccccc1)c1ccccc1

Standard InChI:  InChI=1S/C23H25N/c1-3-24(4-2)23(20-14-8-5-9-15-20,21-16-10-6-11-17-21)22-18-12-7-13-19-22/h5-19H,3-4H2,1-2H3

Standard InChI Key:  FIQUJFFZRPEKGF-UHFFFAOYSA-N

Molfile:  

     RDKit          2D

 24 26  0  0  0  0  0  0  0  0999 V2000
   -1.7208   -0.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0708   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8958   -1.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1790    0.3940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1787    1.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8937    1.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6105    1.2146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6074    0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3398   -1.5585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1640   -1.5588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5774   -0.8438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1604   -0.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3376   -0.1301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6126   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6130   -2.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8980   -3.3149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1811   -2.8979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1843   -2.0751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -0.1272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1333   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -1.5561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11 12  1  0
  1  2  1  0
 12 13  2  0
  6  7  1  0
 13 14  1  0
  2  4  1  0
 14 15  2  0
 15  3  1  0
  7  8  2  0
  5 16  2  0
 16 17  1  0
  8  9  1  0
 17 18  2  0
  2  5  1  0
 18 19  1  0
  9 10  2  0
 19 20  2  0
 20  5  1  0
 10  4  1  0
  1 21  1  0
  2  3  1  0
 21 22  1  0
  3 11  2  0
  1 23  1  0
  4  6  2  0
 23 24  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA2086863

   Diethyl(triphenylmethyl)amine

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: 315.46

Molecular Weight (Monoisotopic): 315.1987

AlogP: 5.32

#Rotatable Bonds: 6

Polar Surface Area: 3.24

Molecular Species: BASE

HBA: 1

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.43

CX LogP: 6.06

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 24

QED Weighted: 0.56

Np Likeness Score: -0.30

References

1. Singh M, Schott JT, Leon MA, Granata RT, Dhah HK, Welles JA, Boyce MA, Oseni-Olalemi HS, Mordaunt CE, Vargas AJ, Patel NV, Maitra S..  (2012)  Design, synthesis and identification of a new class of triarylmethyl amine compounds as inhibitors of apolipoprotein E production.,  22  (19): [PMID:22959206] [10.1016/j.bmcl.2012.08.009]

Source

Source(1):

• Scientific Literature