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CAS 1429659-99-3 N-(3-methoxybenzyl)-octadecanamide molecular structure lightbox
CAS RN: 1429659-99-3

N-(3-methoxybenzyl)-octadecanamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250504 25mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1429659-99-3
  • Purity/Analytical Methods: >99.0%
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1429659-99-3 / N-[(3-methoxyphenyl)methyl]octadecanamide

Standard CAS: 1429659-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1429659-99-3
Multi CAS
No
Molecular Formula
C26H45NO2
Molecular Weight
403.600000
Exact Mass
403.345030
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC1=CC(=CC=C1)OC
InChI
InChI=1S/C26H45NO2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-21-26(28)27-23-24-19-18-20-25(22-24)29-2/h18-20,22H,3-17,21,23H2,1-2H3,(H,27,28)
InChIKey
SUYDJGAZOQXONR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.73
Rotatable bonds
19
H-bond acceptors
2
H-bond donors
1
Molar refractivity
124.39
TPSA
38.33

LogP / Solubility

WLOGP
7.57
MLOGP
6.69
XLogP3
9.4
Consensus LogP
7.89
Log S (ESOL)
-6.01
Class (ESOL)
Insoluble
Log S (Ali)
-8.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-10.85
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)
0.19

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

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