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CAS 1597403-48-9 N,N’-(cis-Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide) molecular structure lightbox
CAS RN: 1597403-48-9

N,N’-(cis-Cyclohexane-1,4-diyl)bis(2-(4-chlorophenoxy)acetamide)

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Batchno.20260129 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINN890428
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1597403-48-9 / 2-(4-chlorophenoxy)-N-[4-[[2-(4-chlorophenoxy)acetyl]amino]cyclohexyl]acetamide

Standard CAS: 1597403-48-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1597403-48-9
Multi CAS
No
Molecular Formula
C22H24Cl2N2O4
Molecular Weight
451.300000
Exact Mass
450.111313
SMILES
C1CC(CCC1NC(=O)COC2=CC=C(C=C2)Cl)NC(=O)COC3=CC=C(C=C3)Cl
InChI
InChI=1S/C22H24Cl2N2O4/c23-15-1-9-19(10-2-15)29-13-21(27)25-17-5-7-18(8-6-17)26-22(28)14-30-20-11-3-16(24)4-12-20/h1-4,9-12,17-18H,5-8,13-14H2,(H,25,27)(H,26,28)
InChIKey
HJGMCDHQPXTGAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
12
Fraction Csp3
0.36
Rotatable bonds
8
H-bond acceptors
4
H-bond donors
2
Molar refractivity
116.22
TPSA
76.66

LogP / Solubility

WLOGP
3.99
MLOGP
3.55
XLogP3
4.8
Consensus LogP
4.11
Log S (ESOL)
-4.92
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.15
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.87
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.64

Drug-likeness / Medicinal Chemistry

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

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