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CAS 2007044-68-8 2-(Benzyloxy)-N-(3-bromobenzyl)acetamide molecular structure lightbox
CAS RN: 2007044-68-8

2-(Benzyloxy)-N-(3-bromobenzyl)acetamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260525 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS2007044-68-8
  • Purity/Analytical Methods: >99.0%
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2007044-68-8 / N-[(3-bromophenyl)methyl]-2-phenylmethoxyacetamide

Standard CAS: 2007044-68-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2007044-68-8
Multi CAS
No
Molecular Formula
C16H16BrNO2
Molecular Weight
334.210000
Exact Mass
333.036440
SMILES
C1=CC=C(C=C1)COCC(=O)NCC2=CC(=CC=C2)Br
InChI
InChI=1S/C16H16BrNO2/c17-15-8-4-7-14(9-15)10-18-16(19)12-20-11-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,18,19)
InChIKey
IJOVSHAAMYPPBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.19
Rotatable bonds
6
H-bond acceptors
2
H-bond donors
1
Molar refractivity
82.09
TPSA
38.33

LogP / Solubility

WLOGP
3.28
MLOGP
2.9
XLogP3
3.1
Consensus LogP
3.09
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.43

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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