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CAS RN: 105314-01-0
N-[2-(Dieth
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.20260128 | 50mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS105314-01-0
- Purity/Analytical Methods: >99.0%
105314-01-0 / 4-acetamido-5-chloro-N-[2-(diethylamino)ethyl]-2-(trideuteriomethoxy)benzamide
N-Acetyl Metoclopramide | 4-(ACETYLAMINO)-5-CHLORO-N-[2-(DIETHYLAMINO)ETHYL]-2-METHOXYBENZAMIDE | EINECS 227-027-2
Basic Information
CAS
105314-01-0
Multi CAS
Yes
Molecular Formula
C16H24ClN3O3
Molecular Weight
344.850000
Exact Mass
344.169450
SMILES
[2H]C([2H])([2H])OC1=CC(=C(C=C1C(=O)NCCN(CC)CC)Cl)NC(=O)C
InChI
InChI=1S/C16H24ClN3O3/c1-5-20(6-2)8-7-18-16(22)12-9-13(17)14(19-11(3)21)10-15(12)23-4/h9-10H,5-8H2,1-4H3,(H,18,22)(H,19,21)/i4D3
InChIKey
CUDFIXBYMDJBQT-GKOSEXJESA-N
Synonyms
N-Acetyl Metoclopramide
4-(ACETYLAMINO)-5-CHLORO-N-[2-(DIETHYLAMINO)ETHYL]-2-METHOXYBENZAMIDE
EINECS 227-027-2
UNII-W90XX7T267
W90XX7T267
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
92.43
TPSA
70.67
LogP / Solubility
WLOGP
2.38
MLOGP
2.11
XLogP3
2.5
Consensus LogP
2.33
Log S (ESOL)
-3.12
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.82
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.12
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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