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CAS 76001-09-7 3-[[2-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]-2-oxoethyl]amino]benzamide molecular structure lightbox
CAS RN: 76001-09-7

3-[[2-[[2-(3,4-Dimethoxyphenyl)ethyl]amino]-2-oxoethyl]amino]benzamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250602 1mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS76001-09-7
  • Purity/Analytical Methods: >99.0%
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76001-09-7 / 3-[[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl]amino]benzamide

Standard CAS: 76001-09-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
76001-09-7
Multi CAS
Yes
Molecular Formula
C19H23N3O4
Molecular Weight
357.400000
Exact Mass
357.168856
InChI
InChI=1S/C19H23N3O4/c1-25-16-7-6-13(10-17(16)26-2)8-9-21-18(23)12-22-15-5-3-4-14(11-15)19(20)24/h3-7,10-11,22H,8-9,12H2,1-2H3,(H2,20,24)(H,21,23)
InChIKey
KZOFCELNVLSKGC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
12
Fraction Csp3
0.26
Rotatable bonds
9
H-bond acceptors
5
H-bond donors
3
Molar refractivity
99.71
TPSA
102.68

LogP / Solubility

WLOGP
1.57
MLOGP
1.4
XLogP3
2
Consensus LogP
1.66
Log S (ESOL)
-2.79
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.37
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.78

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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