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CAS 1227694-88-3 (E)-N-(3-(3-(Dimethylamino)acryloyl)phenyl)-N-methylacetamide molecular structure lightbox
CAS RN: 1227694-88-3

(E)-N-(3-(3-(Dimethylamino)acryloyl)phenyl)-N-methylacetamide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260321 5g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1227694-88-3
  • Purity/Analytical Methods: >99.0%
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1227694-88-3 / N-[3-[(E)-3-(dimethylamino)prop-2-enoyl]phenyl]-N-methylacetamide

Standard CAS: 1227694-88-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227694-88-3
Multi CAS
No
Molecular Formula
C14H18N2O2
Molecular Weight
246.300000
Exact Mass
246.136828
SMILES
CC(=O)N(C)C1=CC=CC(=C1)C(=O)/C=C/N(C)C
InChI
InChI=1S/C14H18N2O2/c1-11(17)16(4)13-7-5-6-12(10-13)14(18)8-9-15(2)3/h5-10H,1-4H3/b9-8+
InChIKey
CWHTXVLCGAQQRA-CMDGGOBGSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.29
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
72.68
TPSA
40.62

LogP / Solubility

WLOGP
1.93
MLOGP
1.7
XLogP3
1.3
Consensus LogP
1.64
Log S (ESOL)
-2.56
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.34
Class (SILICOS-IT)
Poorly 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)
-2.85

Drug-likeness / Medicinal Chemistry

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

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