![CAS 947303-87-9 4-[(Diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-(3R)-3-pyrrolidinylbenzamide molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/947303-87-9.gif)
CAS RN: 947303-87-9
4-[(Diethylamino)methyl]-N-[2-(2-methoxyphenyl)ethyl]-N-(3R)-3-pyrrolidinylbenzamide
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2 package records1 with current stock2 grade groups
- Product code: starshine_CAS947303-87-9
- Purity/Analytical Methods: >99.0%
947303-87-9 / 4-(diethylaminomethyl)-N-[2-(2-methoxyphenyl)ethyl]-N-[(3R)-pyrrolidin-3-yl]benzamide
Basic Information
CAS
947303-87-9
Multi CAS
Yes
Molecular Formula
C25H35N3O2
Molecular Weight
409.600000
Exact Mass
409.272927
InChI
InChI=1S/C25H35N3O2/c1-4-27(5-2)19-20-10-12-22(13-11-20)25(29)28(23-14-16-26-18-23)17-15-21-8-6-7-9-24(21)30-3/h6-13,23,26H,4-5,14-19H2,1-3H3/t23-/m1/s1
InChIKey
XKPJTOHUPQWSOJ-HSZRJFAPSA-N
Computed Properties
Structural Parameters
Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.48
Rotatable bonds
10
H-bond acceptors
4
H-bond donors
1
Molar refractivity
122.08
TPSA
44.81
LogP / Solubility
WLOGP
3.58
MLOGP
3.18
XLogP3
3.6
Consensus LogP
3.45
Log S (ESOL)
-4.27
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.5
Class (SILICOS-IT)
Insoluble
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
Yes
Log Kp (skin permeation)
-2.67
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3
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![CAS 947337-17-9 (1S)-6,6′-dibromo-[1,1′-Binaphthalene]-2,2′-diamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/947337-17-9.gif)
