![CAS 864741-95-7 N-[2-(Dimethylamino)ethyl]-N-[[4′-[[(2-phenylethyl)amino]methyl][1,1′-biphenyl]-4-yl]methyl]-cyclopentanepropanamide dihydrochloride molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/864741-95-7.gif)
CAS RN: 864741-95-7
N-[2-(Dimethylamino)ethyl]-N-[[4′-[[(2-phenylethyl)amino]methyl][1,1′-biphenyl]-4-yl]methyl]-cyclopentanepropanamide dihydrochloride
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3 package records1 with current stock1 grade group
- Product code: starshine_CAS864741-95-7
- Purity/Analytical Methods: >99.0%
864741-95-7 / 3-cyclopentyl-N-[2-(dimethylamino)ethyl]-N-[[4-[4-[(2-phenylethylamino)methyl]phenyl]phenyl]methyl]propanamide;dihydrochloride
Basic Information
CAS
864741-95-7
Multi CAS
No
Molecular Formula
C34H47CL2N3O
Molecular Weight
584.700000
Exact Mass
583.309619
InChI
InChI=1S/C34H45N3O.2ClH/c1-36(2)24-25-37(34(38)21-16-28-10-6-7-11-28)27-31-14-19-33(20-15-31)32-17-12-30(13-18-32)26-35-23-22-29-8-4-3-5-9-29;;/h3-5,8-9,12-15,17-20,28,35H,6-7,10-11,16,21-27H2,1-2H3;2*1H
InChIKey
QJMKBIHLMPTYTI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
40
Aromatic heavy atom count
18
Fraction Csp3
0.44
Rotatable bonds
14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
173.39
TPSA
35.58
LogP / Solubility
WLOGP
7.39
MLOGP
6.55
XLogP3
7.39
Consensus LogP
7.11
Log S (ESOL)
-7.53
Class (ESOL)
Insoluble
Log S (Ali)
-9.69
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-11.27
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.04
Drug-likeness / Medicinal Chemistry
Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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