CAS RN: 152759-09-6
4-Methoxy-N-(4-methoxyphenyl)-N-(4-vinylphenyl)aniline
Product Availability
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3 package records0 with current stock1 grade group
- Product code: LINM889032
152759-09-6 / 4-ethenyl-N,N-bis(4-methoxyphenyl)aniline
Basic Information
CAS
152759-09-6
Multi CAS
No
Molecular Formula
C22H21NO2
Molecular Weight
331.400000
Exact Mass
331.157229
SMILES
COC1=CC=C(C=C1)N(C2=CC=C(C=C2)C=C)C3=CC=C(C=C3)OC
InChI
InChI=1S/C22H21NO2/c1-4-17-5-7-18(8-6-17)23(19-9-13-21(24-2)14-10-19)20-11-15-22(25-3)16-12-20/h4-16H,1H2,2-3H3
InChIKey
GZSYVCWWIYBKJP-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
104.32
TPSA
21.7
LogP / Solubility
WLOGP
5.82
MLOGP
5.13
XLogP3
5.9
Consensus LogP
5.62
Log S (ESOL)
-5.7
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.48
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.36
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-0.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5
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