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CAS 2760-31-8 N-(4-methoxyphenyl)propionamide molecular structure lightbox
CAS RN: 2760-31-8

N-(4-methoxyphenyl)propionamide

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2760-31-8 / N-(4-methoxyphenyl)propanamide

Propanamide, N-(4-methoxyphenyl)- | p-Methoxypropionanilide | DTXSID00334317

Standard CAS: 2760-31-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2760-31-8
Multi CAS
No
Molecular Formula
C10H13NO2
Molecular Weight
179.220000
Exact Mass
179.094629
SMILES
CCC(=O)NC1=CC=C(C=C1)OC
InChI
InChI=1S/C10H13NO2/c1-3-10(12)11-8-4-6-9(13-2)7-5-8/h4-7H,3H2,1-2H3,(H,11,12)
InChIKey
JGOOIQJTIVEDES-UHFFFAOYSA-N
Synonyms
Propanamide, N-(4-methoxyphenyl)- p-Methoxypropionanilide DTXSID00334317 RefChem:367703 DTXCID10285407

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.3
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
51.91
TPSA
38.33

LogP / Solubility

WLOGP
2.04
MLOGP
1.8
XLogP3
1.5
Consensus LogP
1.78
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.51
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.88
Class (SILICOS-IT)
Moderately 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)
-2.36

Drug-likeness / Medicinal Chemistry

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

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