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CAS 1416352-02-7 4-(DibenzylaMino)cyclohexanone hydrochloride molecular structure lightbox
CAS RN: 1416352-02-7

4-(DibenzylaMino)cyclohexanone hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260405 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1416352-02-7
  • Purity/Analytical Methods: >99.0%
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1416352-02-7 / 4-(dibenzylamino)cyclohexan-1-one;hydrochloride

Standard CAS: 1416352-02-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1416352-02-7
Multi CAS
No
Molecular Formula
C20H24ClNO
Molecular Weight
329.900000
Exact Mass
329.154642
SMILES
C1CC(=O)CCC1N(CC2=CC=CC=C2)CC3=CC=CC=C3.Cl
InChI
InChI=1S/C20H23NO.ClH/c22-20-13-11-19(12-14-20)21(15-17-7-3-1-4-8-17)16-18-9-5-2-6-10-18;/h1-10,19H,11-16H2;1H
InChIKey
TUTOCKYAXGAJTC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
12
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
2
H-bond donors
1
Molar refractivity
96.64
TPSA
20.31

LogP / Solubility

WLOGP
4.62
MLOGP
4.08
XLogP3
4.62
Consensus LogP
4.44
Log S (ESOL)
-4.85
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.24
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.45

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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