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CAS 1242443-29-3 2-(4-(2-(Benzyloxy)acetyl)piperazin-1-yl)benzonitrile molecular structure lightbox
CAS RN: 1242443-29-3

2-(4-(2-(Benzyloxy)acetyl)piperazin-1-yl)benzonitrile

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  • Product code: starshine_CAS1242443-29-3
  • Purity/Analytical Methods: >99.0%
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1242443-29-3 / 2-[4-(2-phenylmethoxyacetyl)piperazin-1-yl]benzonitrile

Standard CAS: 1242443-29-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1242443-29-3
Multi CAS
No
Molecular Formula
C20H21N3O2
Molecular Weight
335.400000
Exact Mass
335.163377
SMILES
C1CN(CCN1C2=CC=CC=C2C#N)C(=O)COCC3=CC=CC=C3
InChI
InChI=1S/C20H21N3O2/c21-14-18-8-4-5-9-19(18)22-10-12-23(13-11-22)20(24)16-25-15-17-6-2-1-3-7-17/h1-9H,10-13,15-16H2
InChIKey
LTPGKAICNBCBPT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
12
Fraction Csp3
0.3
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
96.05
TPSA
56.57

LogP / Solubility

WLOGP
2.42
MLOGP
2.15
XLogP3
2.4
Consensus LogP
2.32
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.06
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
Class (SILICOS-IT)
Slightly soluble

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
No
Log Kp (skin permeation)
-3.05

Drug-likeness / Medicinal Chemistry

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

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