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CAS 252199-44-3 N-methoxy-N,3,5-trimethylbenzamide molecular structure lightbox
CAS RN: 252199-44-3

N-methoxy-N,3,5-trimethylbenzamide

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250405 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS252199-44-3
  • Purity/Analytical Methods: >99.0%
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252199-44-3 / N-methoxy-N,3,5-trimethylbenzamide

Standard CAS: 252199-44-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
252199-44-3
Multi CAS
No
Molecular Formula
C11H15NO2
Molecular Weight
193.240000
Exact Mass
193.110279
SMILES
CC1=CC(=CC(=C1)C(=O)N(C)OC)C
InChI
InChI=1S/C11H15NO2/c1-8-5-9(2)7-10(6-8)11(13)12(3)14-4/h5-7H,1-4H3
InChIKey
YXNAZHRCVIKJDU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
55.02
TPSA
29.54

LogP / Solubility

WLOGP
1.94
MLOGP
1.7
XLogP3
2.2
Consensus LogP
1.95
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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