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CAS 1024616-26-9 (E)-N-cyclopropylhex-2-enamide molecular structure lightbox
CAS RN: 1024616-26-9

(E)-N-cyclopropylhex-2-enamide

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  • Product code: LINE926647
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1024616-26-9 / (E)-N-cyclopropylhex-2-enamide

(E)-N-cyclopropylhex-2-enamide | N-cyclopropylhex-2-enamide | 2-Hexenamide,N-cyclopropyl-, (2E)-

Standard CAS: 1024616-26-9 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1024616-26-9
Multi CAS
Yes
Molecular Formula
C9H15NO
Molecular Weight
153.220000
Exact Mass
153.115364
SMILES
CCC/C=C/C(=O)NC1CC1
InChI
InChI=1S/C9H15NO/c1-2-3-4-5-9(11)10-8-6-7-8/h4-5,8H,2-3,6-7H2,1H3,(H,10,11)/b5-4+
InChIKey
OOWKCUTWLYXPLW-SNAWJCMRSA-N
Synonyms
(E)-N-cyclopropylhex-2-enamide N-cyclopropylhex-2-enamide 2-Hexenamide,N-cyclopropyl-, (2E)- (2E)-N-CYCLOPROPYLHEX-2-ENAMIDE SCHEMBL328973

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
45.21
TPSA
29.1

LogP / Solubility

WLOGP
1.62
MLOGP
1.42
XLogP3
1.9
Consensus LogP
1.65
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.99
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.48
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)
-2.5

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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