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CAS 945906-91-2 Benzonitrile, 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl]-1-piperazinyl]ethoxy]-, dihydrochloride molecular structure lightbox
CAS RN: 945906-91-2

Benzonitrile, 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl]-1-piperazinyl]ethoxy]-, dihydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251229 1mg Out of stock 15 business days Inquiry
  • Product code: LINB929938
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945906-91-2 / 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethyl]piperazin-1-yl]ethoxy]benzonitrile;dihydrochloride

Standard CAS: 945906-91-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
945906-91-2
Multi CAS
No
Molecular Formula
C23H31CL2N3O3
Molecular Weight
468.400000
Exact Mass
467.174247
InChI
InChI=1S/C23H29N3O3.2ClH/c1-27-22-8-5-19(17-23(22)28-2)9-10-25-11-13-26(14-12-25)15-16-29-21-6-3-20(18-24)4-7-21;;/h3-8,17H,9-16H2,1-2H3;2*1H
InChIKey
IKXCDJVLRSWTFN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
127.28
TPSA
57.96

LogP / Solubility

WLOGP
3.66
MLOGP
3.25
XLogP3
3.66
Consensus LogP
3.52
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.04
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.82
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

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

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