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CAS 24304-50-5 N,N’-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide) molecular structure lightbox
CAS RN: 24304-50-5

N,N’-(2,5-Dimethyl-1,4-phenylene)bis(3-oxobutyramide)

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Batchno.20250101 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS24304-50-5
  • Purity/Analytical Methods: >99.0%
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24304-50-5 / N-[2,5-dimethyl-4-(3-oxobutanoylamino)phenyl]-3-oxobutanamide

Standard CAS: 24304-50-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24304-50-5
Multi CAS
No
Molecular Formula
C16H20N2O4
Molecular Weight
304.340000
Exact Mass
304.142307
SMILES
CC1=CC(=C(C=C1NC(=O)CC(=O)C)C)NC(=O)CC(=O)C
InChI
InChI=1S/C16H20N2O4/c1-9-5-14(18-16(22)8-12(4)20)10(2)6-13(9)17-15(21)7-11(3)19/h5-6H,7-8H2,1-4H3,(H,17,21)(H,18,22)
InChIKey
NPISXGVUUHHCHZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
6
H-bond acceptors
4
H-bond donors
2
Molar refractivity
83.77
TPSA
92.34

LogP / Solubility

WLOGP
2.14
MLOGP
1.89
XLogP3
1.8
Consensus LogP
1.94
Log S (ESOL)
-2.88
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.6
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-3.06

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
2.5

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