1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide

C17H26FIN4 — CID 120972992

IUPAC1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1c(F)cccc1N1CCCC1)NCC1CCC1
InChIInChI=1S/C17H25FN4.HI/c18-15-7-4-8-16(22-9-1-2-10-22)14(15)12-21-17(19)20-11-13-5-3-6-13;/h4,7-8,13H,1-3,5-6,9-12H2,(H3,19,20,21);1H
InChIKeyUASSYZAEOBIHJF-UHFFFAOYSA-N
MW432.33 g/mol
LogP3.25
Rot. Bonds5

About 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide

1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 120972992) has the molecular formula C17H26FIN4 and a molecular weight of 432.33 g/mol. Its IUPAC name is 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID120972992
Molecular FormulaC17H26FIN4
Molecular Weight432.33 g/mol
Exact Mass432.12
IUPAC Name1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESI.N/C(=N\Cc1c(F)cccc1N1CCCC1)NCC1CCC1
InChIInChI=1S/C17H25FN4.HI/c18-15-7-4-8-16(22-9-1-2-10-22)14(15)12-21-17(19)20-11-13-5-3-6-13;/h4,7-8,13H,1-3,5-6,9-12H2,(H3,19,20,21);1H
InChIKeyUASSYZAEOBIHJF-UHFFFAOYSA-N
XLogP3.25
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.33
LogP ≤ 53.25
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

Flutonidine
CID 65761
2-Cyclobutyl-5-fluoro-1,2-dihydro-4-quinazolinamine
CID 11020380
6-Fluoro-1,4-dihydroquinazolin-2-amine;hydroiodide
CID 45263873
5-Fluoro-1,4-dihydroquinazolin-2-amine;hydroiodide
CID 45266025
1-[(2S)-2-(2,3-dihydroindol-1-yl)propyl]-2,3-dimethylguanidine
CID 97784178
N-(5-fluoro-2-methylphenyl)-N-prop-2-ynyl-4,5-dihydro-1H-imidazol-2-amine
CID 21433784
3-(Diaminomethylidene)-1-ethyl-1-(2-fluoro-6-methylphenyl)guanidine
CID 22769659
3-(Diaminomethylidene)-1-(2-ethyl-4-fluorophenyl)-1-propylguanidine
CID 23348790
3-(Diaminomethylidene)-1-ethyl-1-(4-fluoro-2-methylphenyl)guanidine
CID 23348795
3-(Diaminomethylidene)-1-(4-fluoro-2-methylphenyl)-1-propylguanidine
CID 23348854
3-(Diaminomethylidene)-1-ethyl-1-(2-ethyl-4-fluorophenyl)guanidine
CID 23348870
[1-(5-Fluoro-2-methylphenyl)pyrrolidin-3-yl]methanamine
CID 24709489

Frequently Asked Questions

What is the IUPAC name of 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide (CID 120972992) is 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide is I.N/C(=N\Cc1c(F)cccc1N1CCCC1)NCC1CCC1.
What is the InChIKey of 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is UASSYZAEOBIHJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN4.HI/c18-15-7-4-8-16(22-9-1-2-10-22)14(15)12-21-17(19)20-11-13-5-3-6-13;/h4,7-8,13H,1-3,5-6,9-12H2,(H3,19,20,21);1H.
What are the key properties of 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide?
1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 432.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclobutylmethyl)-2-[(2-fluoro-6-pyrrolidin-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 120972992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).