CAS RN: 1000668-90-5
2,2′-(Methylimino)bis(N,N-di-n-octylacetamide)
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20251026 | 1ml / 5ml | Out of stock | 8-10 business days | Inquiry |
- Product code: ICTM2476
- Purity/Analytical Methods: >95.0%(GC)(T)
1000668-90-5 / 2-[[2-(dioctylamino)-2-oxoethyl]-methylamino]-N,N-dioctylacetamide
2,2'-(Methylimino)bis(N,N-di-n-octylacetamide) | 1000668-90-5 | MFCD28386110
Basic Information
CAS
1000668-90-5
Multi CAS
No
Molecular Formula
C37H75N3O2
Molecular Weight
594.000000
Exact Mass
593.585929
SMILES
CCCCCCCCN(CCCCCCCC)C(=O)CN(C)CC(=O)N(CCCCCCCC)CCCCCCCC
InChI
InChI=1S/C37H75N3O2/c1-6-10-14-18-22-26-30-39(31-27-23-19-15-11-7-2)36(41)34-38(5)35-37(42)40(32-28-24-20-16-12-8-3)33-29-25-21-17-13-9-4/h6-35H2,1-5H3
InChIKey
VYQLYCLTFJDXGV-UHFFFAOYSA-N
Synonyms
2,2'-(Methylimino)bis(N,N-di-n-octylacetamide)
1000668-90-5
MFCD28386110
2-[[2-(dioctylamino)-2-oxoethyl]-methylamino]-N,N-dioctylacetamide
MIDOA
Computed Properties
Structural Parameters
Heavy atom count
42
Fraction Csp3
0.95
Rotatable bonds
32
H-bond acceptors
3
Molar refractivity
184.16
TPSA
43.86
LogP / Solubility
WLOGP
10.02
MLOGP
8.86
XLogP3
13
Consensus LogP
10.63
Log S (ESOL)
-7.72
Class (ESOL)
Insoluble
Log S (Ali)
-11.66
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-15.68
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)
0.77
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4
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