2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

C20H25FIN3O — CID 111068051

IUPAC2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC2(c3ccc(F)cc3)CCCC2)c1.I
InChIInChI=1S/C20H24FN3O.HI/c1-25-18-6-4-5-17(13-18)24-19(22)23-14-20(11-2-3-12-20)15-7-9-16(21)10-8-15;/h4-10,13H,2-3,11-12,14H2,1H3,(H3,22,23,24);1H
InChIKeyCTUHPMCWNPWEIH-UHFFFAOYSA-N
MW469.34 g/mol
LogP4.69
Rot. Bonds5

About 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide

2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (PubChem CID 111068051) has the molecular formula C20H25FIN3O and a molecular weight of 469.34 g/mol. Its IUPAC name is 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
PubChem CID111068051
Molecular FormulaC20H25FIN3O
Molecular Weight469.34 g/mol
Exact Mass469.10
IUPAC Name2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
SMILESCOc1cccc(N/C(N)=N/CC2(c3ccc(F)cc3)CCCC2)c1.I
InChIInChI=1S/C20H24FN3O.HI/c1-25-18-6-4-5-17(13-18)24-19(22)23-14-20(11-2-3-12-20)15-7-9-16(21)10-8-15;/h4-10,13H,2-3,11-12,14H2,1H3,(H3,22,23,24);1H
InChIKeyCTUHPMCWNPWEIH-UHFFFAOYSA-N
XLogP4.69
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.34
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-(3-fluorophenyl)cyclopropyl]methyl]-1-(3-methoxyphenyl)guanidine
CID 119148133
2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-1-(3-methylphenyl)guanidine;hydroiodide
CID 111068097
2-[(1-hydroxycyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111078425
1-(3,4-dimethoxyphenyl)-2-[[1-(4-methoxyphenyl)cyclohexyl]methyl]guanidine
CID 111081360
1-(3-methoxyphenyl)-2-[[1-(trifluoromethyl)cyclobutyl]methyl]guanidine
CID 120973515
1-(3,4-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111080569
2-[(4-fluorophenyl)methyl]-1-(3-methoxyphenyl)guanidine
CID 111025676
1-(2,5-dimethoxyphenyl)-2-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111080572
2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]-1-(2-methylpropyl)guanidine;hydroiodide
CID 111807333
2-[(3,3-difluorocyclohexyl)methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide
CID 120762442
1-(cyclobutylmethyl)-2-[[1-(3-methoxyphenyl)cyclopentyl]methyl]guanidine
CID 111807364
1-(3-methoxyphenyl)-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111080999

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The IUPAC name of 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide (CID 111068051) is 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The canonical SMILES for 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is COc1cccc(N/C(N)=N/CC2(c3ccc(F)cc3)CCCC2)c1.I.
What is the InChIKey of 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
The InChIKey is CTUHPMCWNPWEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN3O.HI/c1-25-18-6-4-5-17(13-18)24-19(22)23-14-20(11-2-3-12-20)15-7-9-16(21)10-8-15;/h4-10,13H,2-3,11-12,14H2,1H3,(H3,22,23,24);1H.
What are the key properties of 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide?
2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide has a molecular weight of 469.34 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-1-(3-methoxyphenyl)guanidine;hydroiodide is sourced from PubChem (CID 111068051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).