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CAS 24731-73-5 N,N’-(1,4-Phenylene)bis(acetoacetamide) molecular structure lightbox
CAS RN: 24731-73-5

N,N’-(1,4-Phenylene)bis(acetoacetamide)

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4 package records1 with current stock1 grade group
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Batchno.20260120 100g Out of stock Inquiry
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  • Product code: starshine_CAS24731-73-5
  • Purity/Analytical Methods: >99.0%
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24731-73-5 / 3-oxo-N-[4-(3-oxobutanoylamino)phenyl]butanamide

Standard CAS: 24731-73-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24731-73-5
Multi CAS
No
Molecular Formula
C14H16N2O4
Molecular Weight
276.290000
Exact Mass
276.111007
SMILES
CC(=O)CC(=O)NC1=CC=C(C=C1)NC(=O)CC(=O)C
InChI
InChI=1S/C14H16N2O4/c1-9(17)7-13(19)15-11-3-5-12(6-4-11)16-14(20)8-10(2)18/h3-6H,7-8H2,1-2H3,(H,15,19)(H,16,20)
InChIKey
OWGNKUKYZPVEFS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
74.3
TPSA
92.34

LogP / Solubility

WLOGP
1.52
MLOGP
1.35
XLogP3
1.1
Consensus LogP
1.32
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.44
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.32

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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