![CAS 1643659-96-4 N-1-(2-methy)phenethylbi-guanidinehydrochloride1-carbamimidamido-N-[2-(2-methylphenyl)ethyl]methanimidamidedihydrochloride[2HCl molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1643659-96-4.gif)
CAS RN: 1643659-96-4
N-1-(2-methy)phenethylbi-guanidinehydrochloride1-carbamimidamido-N-[2-(2-methylphenyl)ethyl]methanimidamidedihydrochloride[2HCl
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5 package records5 with current stock1 grade group
- Product code: starshine_CAS1643659-96-4
- Purity/Analytical Methods: >99.0%
1643659-96-4 / 1-(diaminomethylidene)-2-[2-(2-methylphenyl)ethyl]guanidine;hydrochloride
Basic Information
CAS
1643659-96-4
Multi CAS
No
Molecular Formula
C11H18ClN5
Molecular Weight
255.750000
Exact Mass
255.125073
SMILES
CC1=CC=CC=C1CCN=C(N)N=C(N)N.Cl
InChI
InChI=1S/C11H17N5.ClH/c1-8-4-2-3-5-9(8)6-7-15-11(14)16-10(12)13;/h2-5H,6-7H2,1H3,(H6,12,13,14,15,16);1H
InChIKey
HUMHPPQJBIWIPM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
3
H-bond acceptors
1
H-bond donors
3
Molar refractivity
74.43
TPSA
102.78
LogP / Solubility
WLOGP
0.55
MLOGP
0.49
XLogP3
0.55
Consensus LogP
0.53
Log S (ESOL)
-1.83
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.89
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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