2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide

C21H27FIN3O2 — CID 111091585

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC2(c3ccc(F)cc3)CCC2)cc1OC.I
InChIInChI=1S/C21H26FN3O2.HI/c1-26-18-9-4-15(12-19(18)27-2)13-24-20(23)25-14-21(10-3-11-21)16-5-7-17(22)8-6-16;/h4-9,12H,3,10-11,13-14H2,1-2H3,(H3,23,24,25);1H
InChIKeyVZXQNZWODHXTFV-UHFFFAOYSA-N
MW499.37 g/mol
LogP3.99
Rot. Bonds7

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide

2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide (PubChem CID 111091585) has the molecular formula C21H27FIN3O2 and a molecular weight of 499.37 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
PubChem CID111091585
Molecular FormulaC21H27FIN3O2
Molecular Weight499.37 g/mol
Exact Mass499.11
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide
SMILESCOc1ccc(C/N=C(\N)NCC2(c3ccc(F)cc3)CCC2)cc1OC.I
InChIInChI=1S/C21H26FN3O2.HI/c1-26-18-9-4-15(12-19(18)27-2)13-24-20(23)25-14-21(10-3-11-21)16-5-7-17(22)8-6-16;/h4-9,12H,3,10-11,13-14H2,1-2H3,(H3,23,24,25);1H
InChIKeyVZXQNZWODHXTFV-UHFFFAOYSA-N
XLogP3.99
TPSA68.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.37
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine
CID 111091586
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111100048
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111200555
2-[(3,4-dimethoxyphenyl)methyl]-1-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111025556
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-fluorophenyl)methyl]guanidine
CID 111025731
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-ethylcyclopropyl)methyl]guanidine;hydroiodide
CID 111824549
2-[(3,4-dimethoxyphenyl)methyl]-1-[3-(4-fluorophenoxy)propyl]guanidine;hydroiodide
CID 111088266
2-[(3,4-dimethoxyphenyl)methyl]-1-[(1-propoxycyclohexyl)methyl]guanidine;hydroiodide
CID 111823268
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-[(dimethylamino)methyl]cyclopentyl]methyl]guanidine
CID 110033199
2-[(3,4-dimethoxyphenyl)methyl]-1-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine
CID 111751787
3-(3,4-dimethoxyphenyl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]propanamide
CID 113090680
1-[(2,5-difluorophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]guanidine
CID 111801026

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide (CID 111091585) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide is COc1ccc(C/N=C(\N)NCC2(c3ccc(F)cc3)CCC2)cc1OC.I.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide?
The InChIKey is VZXQNZWODHXTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2.HI/c1-26-18-9-4-15(12-19(18)27-2)13-24-20(23)25-14-21(10-3-11-21)16-5-7-17(22)8-6-16;/h4-9,12H,3,10-11,13-14H2,1-2H3,(H3,23,24,25);1H.
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide has a molecular weight of 499.37 g/mol, XLogP of 3.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[1-(4-fluorophenyl)cyclobutyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111091585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).