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CAS 1356963-01-3 2-methoxy-5-methyl-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline molecular structure lightbox
CAS RN: 1356963-01-3

2-methoxy-5-methyl-4-(4-(4-methylpiperazin-1-yl)piperidin-1-yl)aniline

  • Product code: SSC-044245
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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 1356963-01-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1356963-01-3 / 2-methoxy-5-methyl-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]aniline

Standard CAS: 1356963-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1356963-01-3
Multi CAS
No
Molecular Formula
C18H30N4O
Molecular Weight
318.500000
Exact Mass
318.241962
SMILES
CC1=CC(=C(C=C1N2CCC(CC2)N3CCN(CC3)C)OC)N
InChI
InChI=1S/C18H30N4O/c1-14-12-16(19)18(23-3)13-17(14)22-6-4-15(5-7-22)21-10-8-20(2)9-11-21/h12-13,15H,4-11,19H2,1-3H3
InChIKey
VYNXIJBBRYKFMM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
96.45
TPSA
44.97

LogP / Solubility

WLOGP
1.8
MLOGP
1.6
XLogP3
2.1
Consensus LogP
1.83
Log S (ESOL)
-2.94
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.59
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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