1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

C17H20ClFIN3 — CID 111174152

IUPAC1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccccc1Cl.I
InChIInChI=1S/C17H19ClFN3.HI/c1-20-17(22-12-14-6-2-3-8-16(14)18)21-10-9-13-5-4-7-15(19)11-13;/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22);1H
InChIKeyFQWZMNOINNUACV-UHFFFAOYSA-N
MW447.72 g/mol
LogP4.00
Rot. Bonds5

About 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide

1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111174152) has the molecular formula C17H20ClFIN3 and a molecular weight of 447.72 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
PubChem CID111174152
Molecular FormulaC17H20ClFIN3
Molecular Weight447.72 g/mol
Exact Mass447.04
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCCc1cccc(F)c1)NCc1ccccc1Cl.I
InChIInChI=1S/C17H19ClFN3.HI/c1-20-17(22-12-14-6-2-3-8-16(14)18)21-10-9-13-5-4-7-15(19)11-13;/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22);1H
InChIKeyFQWZMNOINNUACV-UHFFFAOYSA-N
XLogP4.00
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.72
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(2-chlorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876778
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111135298
1-[2-(3-fluorophenyl)ethyl]-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111394826
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111175985
1-[(3-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine
CID 111175986
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine;hydroiodide
CID 111396080
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 111395603
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine;hydroiodide
CID 111395602
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111396163
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111395573
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[(3-methylphenyl)methyl]guanidine;hydroiodide
CID 111395844
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide (CID 111174152) is 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCc1cccc(F)c1)NCc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
The InChIKey is FQWZMNOINNUACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3.HI/c1-20-17(22-12-14-6-2-3-8-16(14)18)21-10-9-13-5-4-7-15(19)11-13;/h2-8,11H,9-10,12H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 447.72 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111174152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).