1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C21H36IN5O2S — CID 111785014

IUPAC1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-22-21(23-12-15-29(27,28)25-16-18-8-7-9-18)24-17-20(26-13-5-6-14-26)19-10-3-2-4-11-19;/h2-4,10-11,18,20,25H,5-9,12-17H2,1H3,(H2,22,23,24);1H
InChIKeyNHVJTWUXHOZWIS-UHFFFAOYSA-N
MW549.52 g/mol
LogP2.33
Rot. Bonds10

About 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111785014) has the molecular formula C21H36IN5O2S and a molecular weight of 549.52 g/mol. Its IUPAC name is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111785014
Molecular FormulaC21H36IN5O2S
Molecular Weight549.52 g/mol
Exact Mass549.16
IUPAC Name1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCS(=O)(=O)NCC1CCC1)NCC(c1ccccc1)N1CCCC1.I
InChIInChI=1S/C21H35N5O2S.HI/c1-22-21(23-12-15-29(27,28)25-16-18-8-7-9-18)24-17-20(26-13-5-6-14-26)19-10-3-2-4-11-19;/h2-4,10-11,18,20,25H,5-9,12-17H2,1H3,(H2,22,23,24);1H
InChIKeyNHVJTWUXHOZWIS-UHFFFAOYSA-N
XLogP2.33
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.52
LogP ≤ 52.33
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-[2-(cyclobutylmethylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine
CID 111783999
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111780668
1-[2-(methanesulfonamido)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326028
2-cyclopentyl-N-[2-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111325741
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111007588
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(furan-2-yl)-2-piperidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111304834
2-methyl-1-[2-[methyl(propan-2-yl)amino]ethyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326596
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111785851
1-[2-(benzenesulfonyl)ethyl]-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
CID 111346588
2-methyl-1-[3-(2-methylpiperidin-1-yl)-3-oxopropyl]-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326876
N,N-dimethyl-3-[[N'-methyl-N-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propanamide;hydroiodide
CID 111326225
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 111779215

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111785014) is 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCCS(=O)(=O)NCC1CCC1)NCC(c1ccccc1)N1CCCC1.I.
What is the InChIKey of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is NHVJTWUXHOZWIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2S.HI/c1-22-21(23-12-15-29(27,28)25-16-18-8-7-9-18)24-17-20(26-13-5-6-14-26)19-10-3-2-4-11-19;/h2-4,10-11,18,20,25H,5-9,12-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 549.52 g/mol, XLogP of 2.33, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111785014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).