2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide

C19H33IN4O3S — CID 111828616

IUPAC2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCCS(=O)(=O)NCC1CCCCO1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-20-19(21-12-7-10-17-8-3-2-4-9-17)22-13-15-27(24,25)23-16-18-11-5-6-14-26-18;/h2-4,8-9,18,23H,5-7,10-16H2,1H3,(H2,20,21,22);1H
InChIKeyCIVOLLVMAYAJHE-UHFFFAOYSA-N
MW524.47 g/mol
LogP1.89
Rot. Bonds10

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

2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide (PubChem CID 111828616) has the molecular formula C19H33IN4O3S and a molecular weight of 524.47 g/mol. Its IUPAC name is 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
PubChem CID111828616
Molecular FormulaC19H33IN4O3S
Molecular Weight524.47 g/mol
Exact Mass524.13
IUPAC Name2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCc1ccccc1)NCCS(=O)(=O)NCC1CCCCO1.I
InChIInChI=1S/C19H32N4O3S.HI/c1-20-19(21-12-7-10-17-8-3-2-4-9-17)22-13-15-27(24,25)23-16-18-11-5-6-14-26-18;/h2-4,8-9,18,23H,5-7,10-16H2,1H3,(H2,20,21,22);1H
InChIKeyCIVOLLVMAYAJHE-UHFFFAOYSA-N
XLogP1.89
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(4-phenylbutan-2-yl)guanidine;hydroiodide
CID 111828096
1-[(2-chlorophenyl)methyl]-2-methyl-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111828177
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
2-methyl-1-[2-(4-methylphenoxy)ethyl]-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine
CID 111829973
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[2-(oxan-2-ylmethylsulfamoyl)ethyl]guanidine;hydroiodide
CID 111830458
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3,4,5-trimethoxyphenyl)guanidine;hydroiodide
CID 111827846
2-amino-N-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-2-phenylacetamide
CID 119323946
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111139834
N,N-dimethyl-2-[[(oxan-2-ylmethylamino)-(3-phenylpropylamino)methylidene]amino]acetamide
CID 111903609
1-(2-ethylsulfonylethyl)-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198598
1-[3-[benzyl(methyl)amino]propyl]-2-methyl-3-(oxolan-2-ylmethyl)guanidine
CID 111139835

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide (CID 111828616) is 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide is C/N=C(\NCCCc1ccccc1)NCCS(=O)(=O)NCC1CCCCO1.I.
What is the InChIKey of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
The InChIKey is CIVOLLVMAYAJHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O3S.HI/c1-20-19(21-12-7-10-17-8-3-2-4-9-17)22-13-15-27(24,25)23-16-18-11-5-6-14-26-18;/h2-4,8-9,18,23H,5-7,10-16H2,1H3,(H2,20,21,22);1H.
What are the key properties of 2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide?
2-methyl-1-[2-(oxan-2-ylmethylsulfamoyl)ethyl]-3-(3-phenylpropyl)guanidine;hydroiodide has a molecular weight of 524.47 g/mol, XLogP of 1.89, 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-(3-phenylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111828616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).