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CAS 103188-43-8 2-PropenaMide, 3-phenyl-N-(2-phenylethyl)-, (2E)- molecular structure lightbox
CAS RN: 103188-43-8

2-PropenaMide, 3-phenyl-N-(2-phenylethyl)-, (2E)-

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  • Product code: starshine_CAS103188-43-8
  • Purity/Analytical Methods: >99.0%
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103188-43-8 / (E)-3-phenyl-N-(2-phenylethyl)prop-2-enamide

RefChem:1093253 | Npc6876 | 3-PHENYL-N-(2-PHENYLETHYL)PROP-2-ENAMIDE

Standard CAS: 103188-43-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
103188-43-8
Multi CAS
Yes
Molecular Formula
C17H17NO
Molecular Weight
251.320000
Exact Mass
251.131014
SMILES
C1=CC=C(C=C1)CCNC(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C17H17NO/c19-17(12-11-15-7-3-1-4-8-15)18-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2,(H,18,19)/b12-11+
InChIKey
BOSUEWCVNFFBGV-VAWYXSNFSA-N
Synonyms
RefChem:1093253 Npc6876 3-PHENYL-N-(2-PHENYLETHYL)PROP-2-ENAMIDE N-Phenethyl-3-phenylpropeneamide N-2-phenylethylcinnamamide

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
5
H-bond acceptors
1
H-bond donors
1
Molar refractivity
78.63
TPSA
29.1

LogP / Solubility

WLOGP
3.06
MLOGP
2.7
XLogP3
3.4
Consensus LogP
3.05
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.43
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.08

Drug-likeness / Medicinal Chemistry

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

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