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CAS 114289-47-3 2,2-DIMETHYL-N-(2,4,6-TRIMETHOXYPHENYL)DODECANAMIDE molecular structure lightbox
CAS RN: 114289-47-3

2,2-DIMETHYL-N-(2,4,6-TRIMETHOXYPHENYL)DODECANAMIDE

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  • Product code: starshine_CAS114289-47-3
  • Purity/Analytical Methods: >99.0%
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114289-47-3 / 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide

2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide | PD 128042 | Dodecanamide, 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)-

Standard CAS: 114289-47-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114289-47-3
Multi CAS
No
Molecular Formula
C23H39NO4
Molecular Weight
393.600000
Exact Mass
393.287909
SMILES
CCCCCCCCCCC(C)(C)C(=O)NC1=C(C=C(C=C1OC)OC)OC
InChI
InChI=1S/C23H39NO4/c1-7-8-9-10-11-12-13-14-15-23(2,3)22(25)24-21-19(27-5)16-18(26-4)17-20(21)28-6/h16-17H,7-15H2,1-6H3,(H,24,25)
InChIKey
WAFNZAURAWBNDZ-UHFFFAOYSA-N
Synonyms
2,2-Dimethyl-N-(2,4,6-trimethoxyphenyl)dodecanamide PD 128042 Dodecanamide, 2,2-dimethyl-N-(2,4,6-trimethoxyphenyl)- PD-128042 PD128042

Computed Properties

Structural Parameters

Heavy atom count
28
Aromatic heavy atom count
6
Fraction Csp3
0.7
Rotatable bonds
14
H-bond acceptors
4
H-bond donors
1
Molar refractivity
115.74
TPSA
56.79

LogP / Solubility

WLOGP
6.21
MLOGP
5.49
XLogP3
7.1
Consensus LogP
6.27
Log S (ESOL)
-5.43
Class (ESOL)
Slightly soluble
Log S (Ali)
-7.27
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.05
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.71

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

GHS Hazard Statements
H413 (100%): May cause long lasting harmful effects to aquatic life [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, and P501

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