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CAS 118974-47-3 N-(2-(2-chloroethoxy)ethyl)acetamide, 97%(HPLC) molecular structure lightbox
CAS RN: 118974-47-3

N-(2-(2-chloroethoxy)ethyl)acetamide, 97%(HPLC)

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  • Product code: LINN926702
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118974-47-3 / N-[2-(2-chloroethoxy)ethyl]acetamide

N-(2-(2-chloroethoxy)ethyl)acetamide | N-[2-(2-chloroethoxy)ethyl]acetamide | RefChem:360322

Standard CAS: 118974-47-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
118974-47-3
Multi CAS
No
Molecular Formula
C6H12ClNO2
Molecular Weight
165.620000
Exact Mass
165.055656
SMILES
CC(=O)NCCOCCCl
InChI
InChI=1S/C6H12ClNO2/c1-6(9)8-3-5-10-4-2-7/h2-5H2,1H3,(H,8,9)
InChIKey
CXIILLKXNMQNIV-UHFFFAOYSA-N
Synonyms
N-(2-(2-chloroethoxy)ethyl)acetamide N-[2-(2-chloroethoxy)ethyl]acetamide RefChem:360322 Acetamide, N-[2-(2-chloroethoxy)ethyl]- DTXSID701291758

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.83
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.22
TPSA
38.33

LogP / Solubility

WLOGP
0.38
MLOGP
0.33
Consensus LogP
0.24
Log S (ESOL)
-0.77
Class (ESOL)
Very soluble
Log S (Ali)
-1.19
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.65
Class (SILICOS-IT)
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)
-3.46

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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