1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

C16H34IN5O2S — CID 111783502

IUPAC1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/C)NCCS(=O)(=O)NCC1CCC1.I
InChIInChI=1S/C16H33N5O2S.HI/c1-3-21-10-5-8-15(21)13-19-16(17-2)18-9-11-24(22,23)20-12-14-6-4-7-14;/h14-15,20H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyHQZPWRXTNUWURT-UHFFFAOYSA-N
MW487.45 g/mol
LogP0.97
Rot. Bonds9

About 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111783502) has the molecular formula C16H34IN5O2S and a molecular weight of 487.45 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
PubChem CID111783502
Molecular FormulaC16H34IN5O2S
Molecular Weight487.45 g/mol
Exact Mass487.15
IUPAC Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
SMILESCCN1CCCC1CN/C(=N/C)NCCS(=O)(=O)NCC1CCC1.I
InChIInChI=1S/C16H33N5O2S.HI/c1-3-21-10-5-8-15(21)13-19-16(17-2)18-9-11-24(22,23)20-12-14-6-4-7-14;/h14-15,20H,3-13H2,1-2H3,(H2,17,18,19);1H
InChIKeyHQZPWRXTNUWURT-UHFFFAOYSA-N
XLogP0.97
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.45
LogP ≤ 50.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(1-ethylpiperidin-2-yl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111763442
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111262972
1-(3-butoxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111239764
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111262720
1-(4,4-dimethylpentyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine
CID 111637930
1-[2-(2,3-dihydroindol-1-ylsulfonyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262556
1-(3-cyclohexyloxypropyl)-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide
CID 111262722
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111780668
methyl 7-[[N-[(1-ethylpyrrolidin-2-yl)methyl]-N'-methylcarbamimidoyl]amino]heptanoate
CID 111261099
1-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111783505
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 111262721
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-(3-propan-2-yloxypropyl)guanidine
CID 111246687

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide (CID 111783502) is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is CCN1CCCC1CN/C(=N/C)NCCS(=O)(=O)NCC1CCC1.I.
What is the InChIKey of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
The InChIKey is HQZPWRXTNUWURT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H33N5O2S.HI/c1-3-21-10-5-8-15(21)13-19-16(17-2)18-9-11-24(22,23)20-12-14-6-4-7-14;/h14-15,20H,3-13H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide?
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 487.45 g/mol, XLogP of 0.97, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111783502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).