1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

C22H30FIN4O2S — CID 111845370

IUPAC1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C22H29FN4O2S.HI/c1-17-9-10-19(14-21(17)23)16-26-22(24-2)25-15-18-7-6-8-20(13-18)30(28,29)27-11-4-3-5-12-27;/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyZTKCEZAIVKUXML-UHFFFAOYSA-N
MW560.48 g/mol
LogP3.79
Rot. Bonds6

About 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide

1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111845370) has the molecular formula C22H30FIN4O2S and a molecular weight of 560.48 g/mol. Its IUPAC name is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
PubChem CID111845370
Molecular FormulaC22H30FIN4O2S
Molecular Weight560.48 g/mol
Exact Mass560.11
IUPAC Name1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(C)c(F)c1.I
InChIInChI=1S/C22H29FN4O2S.HI/c1-17-9-10-19(14-21(17)23)16-26-22(24-2)25-15-18-7-6-8-20(13-18)30(28,29)27-11-4-3-5-12-27;/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H2,24,25,26);1H
InChIKeyZTKCEZAIVKUXML-UHFFFAOYSA-N
XLogP3.79
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 53.79
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'}

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Related Compounds

1-butyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111151667
1-(2-ethoxyethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111896985
1-(2-ethylbutyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111891807
1-cyclopentyl-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110991501
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111351188
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111906539
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317440
2-methyl-1-(2-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[[4-(piperidine-1-carbonyl)phenyl]methyl]guanidine;hydroiodide
CID 111844564
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111950225
2-methyl-1-[(3-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703701

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide (CID 111845370) is 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc(S(=O)(=O)N2CCCCC2)c1)NCc1ccc(C)c(F)c1.I.
What is the InChIKey of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is ZTKCEZAIVKUXML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29FN4O2S.HI/c1-17-9-10-19(14-21(17)23)16-26-22(24-2)25-15-18-7-6-8-20(13-18)30(28,29)27-11-4-3-5-12-27;/h6-10,13-14H,3-5,11-12,15-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide?
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 560.48 g/mol, XLogP of 3.79, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[(3-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111845370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).