1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C16H29IN4O3S — CID 110965310

IUPAC1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCCOC)cc1)NC(C)(C)C.I
InChIInChI=1S/C16H28N4O3S.HI/c1-16(2,3)20-15(17-4)18-12-13-6-8-14(9-7-13)24(21,22)19-10-11-23-5;/h6-9,19H,10-12H2,1-5H3,(H2,17,18,20);1H
InChIKeyGUOUBNDSFDZVAW-UHFFFAOYSA-N
MW484.40 g/mol
LogP1.69
Rot. Bonds7

About 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 110965310) has the molecular formula C16H29IN4O3S and a molecular weight of 484.40 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID110965310
Molecular FormulaC16H29IN4O3S
Molecular Weight484.40 g/mol
Exact Mass484.10
IUPAC Name1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(S(=O)(=O)NCCOC)cc1)NC(C)(C)C.I
InChIInChI=1S/C16H28N4O3S.HI/c1-16(2,3)20-15(17-4)18-12-13-6-8-14(9-7-13)24(21,22)19-10-11-23-5;/h6-9,19H,10-12H2,1-5H3,(H2,17,18,20);1H
InChIKeyGUOUBNDSFDZVAW-UHFFFAOYSA-N
XLogP1.69
TPSA91.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.40
LogP ≤ 51.69
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

1-cyclopropyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110934369
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111892345
1-[2-(3-fluorophenyl)ethyl]-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111395750
methyl N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]carbamate
CID 108735953
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111828316
1-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine
CID 111603231
1-[[3-(2-methoxyethylsulfamoyl)phenyl]methyl]-2,3-dimethylguanidine;hydroiodide
CID 111427144
1-ethyl-2-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243966
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-N',4-dimethylpiperidine-1-carboximidamide;hydroiodide
CID 111210070
1-tert-butyl-2-methyl-3-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]methyl]guanidine
CID 110965313
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-4-methylbenzamide
CID 108758979

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 110965310) is 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(S(=O)(=O)NCCOC)cc1)NC(C)(C)C.I.
What is the InChIKey of 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is GUOUBNDSFDZVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O3S.HI/c1-16(2,3)20-15(17-4)18-12-13-6-8-14(9-7-13)24(21,22)19-10-11-23-5;/h6-9,19H,10-12H2,1-5H3,(H2,17,18,20);1H.
What are the key properties of 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 484.40 g/mol, XLogP of 1.69, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 110965310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).