1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

C17H29IN4O2S — CID 111780668

IUPAC1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1)NCCS(=O)(=O)NCC1CCC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-18-17(19-11-10-15-6-3-2-4-7-15)20-12-13-24(22,23)21-14-16-8-5-9-16;/h2-4,6-7,16,21H,5,8-14H2,1H3,(H2,18,19,20);1H
InChIKeyAQEWOZYBLZKJQW-UHFFFAOYSA-N
MW480.42 g/mol
LogP1.73
Rot. Bonds9

About 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (PubChem CID 111780668) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
PubChem CID111780668
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
SMILESC/N=C(/NCCc1ccccc1)NCCS(=O)(=O)NCC1CCC1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-18-17(19-11-10-15-6-3-2-4-7-15)20-12-13-24(22,23)21-14-16-8-5-9-16;/h2-4,6-7,16,21H,5,8-14H2,1H3,(H2,18,19,20);1H
InChIKeyAQEWOZYBLZKJQW-UHFFFAOYSA-N
XLogP1.73
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 51.73
H-Bond Donors ≤ 53
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-[2-(benzylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine
CID 111134753
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785014
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785851
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111782852
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111779215
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111828616
1-[2-(benzylsulfamoyl)ethyl]-3-cyclohexyl-2-methylguanidine;hydroiodide
CID 110957739
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(3-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111394898
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111209457
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111135196
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828096
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111783999

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide (CID 111780668) is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is C/N=C(/NCCc1ccccc1)NCCS(=O)(=O)NCC1CCC1.I.
What is the InChIKey of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
The InChIKey is AQEWOZYBLZKJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-18-17(19-11-10-15-6-3-2-4-7-15)20-12-13-24(22,23)21-14-16-8-5-9-16;/h2-4,6-7,16,21H,5,8-14H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide?
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111780668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).