Linoleamidopropyl Dimethylamine

ID: ALA4462463

Cas Number: 81613-56-1

PubChem CID: 16745071

Max Phase: Preclinical

Molecular Formula: C23H44N2O

Molecular Weight: 364.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCCCC/C=C\C/C=C\CCCCCCCC(=O)NCCCN(C)C

Standard InChI:  InChI=1S/C23H44N2O/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-20-23(26)24-21-19-22-25(2)3/h8-9,11-12H,4-7,10,13-22H2,1-3H3,(H,24,26)/b9-8-,12-11-

Standard InChI Key:  YLXASPMPBDPQLL-MURFETPASA-N

Molfile:  

 
     RDKit          2D

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    3.6897  -26.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3978  -27.2213    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058  -26.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1058  -25.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180  -25.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9422  -25.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6544  -25.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625  -25.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706  -25.5824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7828  -25.9942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7828  -26.8136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908  -27.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4908  -28.0408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7828  -28.4484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7828  -29.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706  -29.6756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0706  -30.4950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3625  -30.9068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8180  -27.2213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739  -26.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666  -27.2229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8584  -26.8152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5676  -28.0401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
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  9 10  1  0
 10 11  1  0
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 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
  4 22  2  0
  1 23  1  0
 23 24  1  0
 24 25  1  0
 24 26  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4462463

   Linoleamidopropyl dimethylamine

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 364.62

Molecular Weight (Monoisotopic): 364.3454

AlogP: 5.87

#Rotatable Bonds: 18

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.30

CX LogP: 5.92

CX LogD: 4.02

Aromatic Rings: ┄

Heavy Atoms: 26

QED Weighted: 0.24

Np Likeness Score: 0.21

References

1.  (2013)  Method for treating skin with retinoids and retinoid boosters, 

Source

Source(1):

• Patent Bioactivity Data