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CAS 84702-04-5 N-(3,4-Diethoxyphenyl)acetamide molecular structure lightbox
CAS RN: 84702-04-5

N-(3,4-Diethoxyphenyl)acetamide

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84702-04-5 / N-(3,4-diethoxyphenyl)acetamide

N-(3,4-Diethoxyphenyl)acetamide | RefChem:161831 | DTXSID001304570

Standard CAS: 84702-04-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
84702-04-5
Multi CAS
No
Molecular Formula
C12H17NO3
Molecular Weight
223.270000
Exact Mass
223.120843
SMILES
CCOC1=C(C=C(C=C1)NC(=O)C)OCC
InChI
InChI=1S/C12H17NO3/c1-4-15-11-7-6-10(13-9(3)14)8-12(11)16-5-2/h6-8H,4-5H2,1-3H3,(H,13,14)
InChIKey
GUNNJRRYLDSSKP-UHFFFAOYSA-N
Synonyms
N-(3,4-Diethoxyphenyl)acetamide RefChem:161831 DTXSID001304570 Acetamide, N-(3,4-diethoxyphenyl)- AKOS008919387

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.08
TPSA
47.56

LogP / Solubility

WLOGP
2.44
MLOGP
2.15
XLogP3
1.7
Consensus LogP
2.1
Log S (ESOL)
-2.71
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.15
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.74
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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