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CAS 1067191-08-5 Benzamide, N-[4-(1-cyano-1-methylethyl)-3-(3-pyridinyl)phenyl]-3,4-dimethoxy- molecular structure lightbox
CAS RN: 1067191-08-5

Benzamide, N-[4-(1-cyano-1-methylethyl)-3-(3-pyridinyl)phenyl]-3,4-dimethoxy-

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  • Product code: starshine_CAS1067191-08-5
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1067191-08-5 / N-[4-(2-cyanopropan-2-yl)-3-pyridin-3-ylphenyl]-3,4-dimethoxybenzamide

N-[4-(1-cyano-1-methylethyl)-3-(pyridin-3-yl)phenyl]-3,4-dimethoxybenzamide | N-(4-(1-cyano-1-methylethyl)-3-(pyridin-3-yl)phenyl)-3,4-dimethoxybenzamide | RefChem:826854

Standard CAS: 1067191-08-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1067191-08-5
Multi CAS
No
Molecular Formula
C24H23N3O3
Molecular Weight
401.500000
Exact Mass
401.173942
SMILES
CC(C)(C#N)C1=C(C=C(C=C1)NC(=O)C2=CC(=C(C=C2)OC)OC)C3=CN=CC=C3
InChI
InChI=1S/C24H23N3O3/c1-24(2,15-25)20-9-8-18(13-19(20)17-6-5-11-26-14-17)27-23(28)16-7-10-21(29-3)22(12-16)30-4/h5-14H,1-4H3,(H,27,28)
InChIKey
AMOZYIARVZBSIH-UHFFFAOYSA-N
Synonyms
N-[4-(1-cyano-1-methylethyl)-3-(pyridin-3-yl)phenyl]-3,4-dimethoxybenzamide N-(4-(1-cyano-1-methylethyl)-3-(pyridin-3-yl)phenyl)-3,4-dimethoxybenzamide RefChem:826854 946-485-0 Benzamide, N-[4-(1-cyano-1-methylethyl)-3-(3-pyridinyl)phenyl]-3,4-dimethoxy-

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
18
Fraction Csp3
0.21
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
115.81
TPSA
84.24

LogP / Solubility

WLOGP
4.82
MLOGP
4.27
XLogP3
3.8
Consensus LogP
4.3
Log S (ESOL)
-5.41
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.33
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.99
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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