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CAS 1894234-36-6 tert-butyl N-(4-(4-(dimethylamino)piperidine-1-yl)-2-methoxy-5-(prop-2-enamido)phenyl)carbamate molecular structure lightbox
CAS RN: 1894234-36-6

tert-butyl N-(4-(4-(dimethylamino)piperidine-1-yl)-2-methoxy-5-(prop-2-enamido)phenyl)carbamate

  • Product code: SSC-088561
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1894234-36-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1894234-36-6 / tert-butyl N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methoxy-5-(prop-2-enoylamino)phenyl]carbamate

Standard CAS: 1894234-36-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1894234-36-6
Multi CAS
No
Molecular Formula
C22H34N4O4
Molecular Weight
418.500000
Exact Mass
418.258006
SMILES
CC(C)(C)OC(=O)NC1=C(C=C(C(=C1)NC(=O)C=C)N2CCC(CC2)N(C)C)OC
InChI
InChI=1S/C22H34N4O4/c1-8-20(27)23-16-13-17(24-21(28)30-22(2,3)4)19(29-7)14-18(16)26-11-9-15(10-12-26)25(5)6/h8,13-15H,1,9-12H2,2-7H3,(H,23,27)(H,24,28)
InChIKey
FKHBXDRZYHNBLX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
30
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
2
Molar refractivity
120.6
TPSA
83.14

LogP / Solubility

WLOGP
3.7
MLOGP
3.28
XLogP3
2.9
Consensus LogP
3.29
Log S (ESOL)
-4.52
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.66
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.17
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.65

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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