2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

C20H35IN4O3S — CID 111828096

IUPAC2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)NCC1CCCCO1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H34N4O3S.HI/c1-17(11-12-18-8-4-3-5-9-18)24-20(21-2)22-13-15-28(25,26)23-16-19-10-6-7-14-27-19;/h3-5,8-9,17,19,23H,6-7,10-16H2,1-2H3,(H2,21,22,24);1H
InChIKeyJQZRQJRYEMCCDO-UHFFFAOYSA-N
MW538.50 g/mol
LogP2.28
Rot. Bonds10

About 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide

2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (PubChem CID 111828096) has the molecular formula C20H35IN4O3S and a molecular weight of 538.50 g/mol. Its IUPAC name is 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
PubChem CID111828096
Molecular FormulaC20H35IN4O3S
Molecular Weight538.50 g/mol
Exact Mass538.15
IUPAC Name2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide
SMILESC/N=C(/NCCS(=O)(=O)NCC1CCCCO1)NC(C)CCc1ccccc1.I
InChIInChI=1S/C20H34N4O3S.HI/c1-17(11-12-18-8-4-3-5-9-18)24-20(21-2)22-13-15-28(25,26)23-16-19-10-6-7-14-27-19;/h3-5,8-9,17,19,23H,6-7,10-16H2,1-2H3,(H2,21,22,24);1H
InChIKeyJQZRQJRYEMCCDO-UHFFFAOYSA-N
XLogP2.28
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.50
LogP ≤ 52.28
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

2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111828616
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828177
2-amino-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-phenylacetamide
CID 119323946
1-[2-(cyclobutylmethylsulfamoyl)ethyl]-2-methyl-3-(2-phenylethyl)guanidine;hydroiodide
CID 111780668
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828779
N-[2-[[N'-methyl-N-(4-phenylbutan-2-yl)carbamimidoyl]amino]ethyl]cyclohexanecarboxamide;hydroiodide
CID 111172740
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111829973
N-(oxan-2-ylmethyl)-4-phenylbutan-2-amine
CID 60688470
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827846
N'-methyl-2-(2-methylphenyl)-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]morpholine-4-carboximidamide;hydroiodide
CID 109479700
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830458
2-methyl-1-[(4-methylmorpholin-2-yl)methyl]-3-(4-phenylbutan-2-yl)guanidine
CID 111172057

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide (CID 111828096) is 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is C/N=C(/NCCS(=O)(=O)NCC1CCCCO1)NC(C)CCc1ccccc1.I.
What is the InChIKey of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
The InChIKey is JQZRQJRYEMCCDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O3S.HI/c1-17(11-12-18-8-4-3-5-9-18)24-20(21-2)22-13-15-28(25,26)23-16-19-10-6-7-14-27-19;/h3-5,8-9,17,19,23H,6-7,10-16H2,1-2H3,(H2,21,22,24);1H.
What are the key properties of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide?
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide has a molecular weight of 538.50 g/mol, XLogP of 2.28, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(4-phenylbutan-2-yl)guanidine;hydroiodide is sourced from PubChem (CID 111828096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).