2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide

C18H21FIN3 — CID 111068097

IUPAC2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC2(c3ccc(F)cc3)CC2)c1.I
InChIInChI=1S/C18H20FN3.HI/c1-13-3-2-4-16(11-13)22-17(20)21-12-18(9-10-18)14-5-7-15(19)8-6-14;/h2-8,11H,9-10,12H2,1H3,(H3,20,21,22);1H
InChIKeyIJIFKWBSXYXLHG-UHFFFAOYSA-N
MW425.29 g/mol
LogP4.21
Rot. Bonds4

About 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide

2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (PubChem CID 111068097) has the molecular formula C18H21FIN3 and a molecular weight of 425.29 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
PubChem CID111068097
Molecular FormulaC18H21FIN3
Molecular Weight425.29 g/mol
Exact Mass425.08
IUPAC Name2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
SMILESCc1cccc(N/C(N)=N/CC2(c3ccc(F)cc3)CC2)c1.I
InChIInChI=1S/C18H20FN3.HI/c1-13-3-2-4-16(11-13)22-17(20)21-12-18(9-10-18)14-5-7-15(19)8-6-14;/h2-8,11H,9-10,12H2,1H3,(H3,20,21,22);1H
InChIKeyIJIFKWBSXYXLHG-UHFFFAOYSA-N
XLogP4.21
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.29
LogP ≤ 54.21
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'}

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Related Compounds

2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 111068051
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 119148133
1-(3-ethylphenyl)-2-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111038829
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-(4-methylphenyl)guanidine;hydroiodide
CID 111818335
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(3-propan-2-ylphenyl)guanidine;hydroiodide
CID 111080972
2-[[4-(4-bromophenyl)oxan-4-yl]methyl]-1-(3,4-dimethylphenyl)guanidine;hydroiodide
CID 111097266
2-butyl-1-(3-methylphenyl)guanidine;hydroiodide
CID 111023150
2-[2-(2,6-difluorophenyl)ethyl]-1-(3-methylphenyl)guanidine
CID 111060675
2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-1-(2-methoxyphenyl)guanidine
CID 111818286
1-(3-methylphenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111040229
2-(3-cyclopentylpropyl)-1-(3-methylphenyl)guanidine;hydroiodide
CID 111062736

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide (CID 111068097) is 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is Cc1cccc(N/C(N)=N/CC2(c3ccc(F)cc3)CC2)c1.I.
What is the InChIKey of 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
The InChIKey is IJIFKWBSXYXLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3.HI/c1-13-3-2-4-16(11-13)22-17(20)21-12-18(9-10-18)14-5-7-15(19)8-6-14;/h2-8,11H,9-10,12H2,1H3,(H3,20,21,22);1H.
What are the key properties of 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide?
2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide has a molecular weight of 425.29 g/mol, XLogP of 4.21, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111068097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).