1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C15H27IN4O2S — CID 111783129

IUPAC1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)cc1)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C15H26N4O2S.HI/c1-12-6-8-13(9-7-12)10-17-14(16-4)18-11-15(2,3)19-22(5,20)21;/h6-9,19H,10-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyXQXBFEDNIMNXMU-UHFFFAOYSA-N
MW454.38 g/mol
LogP1.61
Rot. Bonds6

About 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111783129) has the molecular formula C15H27IN4O2S and a molecular weight of 454.38 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111783129
Molecular FormulaC15H27IN4O2S
Molecular Weight454.38 g/mol
Exact Mass454.09
IUPAC Name1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(C)cc1)NCC(C)(C)NS(C)(=O)=O.I
InChIInChI=1S/C15H26N4O2S.HI/c1-12-6-8-13(9-7-12)10-17-14(16-4)18-11-15(2,3)19-22(5,20)21;/h6-9,19H,10-11H2,1-5H3,(H2,16,17,18);1H
InChIKeyXQXBFEDNIMNXMU-UHFFFAOYSA-N
XLogP1.61
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.38
LogP ≤ 51.61
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-[(4-chlorophenyl)methyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111780621
1-(2,2-dimethyl-4-methylsulfonylbutyl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111634731
tert-butyl N-[2-methyl-1-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]propan-2-yl]carbamate;hydroiodide
CID 111774027
1-[2-(4-fluorophenyl)ethyl]-3-[2-(methanesulfonamido)-2-methylpropyl]-2-methylguanidine
CID 111782794
1-[2-(ethylsulfonylamino)ethyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111243816
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014
1-[[2-(tert-butylsulfamoyl)phenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 111245325
1-benzyl-2-methyl-3-[(4-methylphenyl)methyl]guanidine
CID 110953592
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111982916
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 109464975
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine;hydroiodide
CID 111243734
1-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111245078

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111783129) is 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc(C)cc1)NCC(C)(C)NS(C)(=O)=O.I.
What is the InChIKey of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is XQXBFEDNIMNXMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N4O2S.HI/c1-12-6-8-13(9-7-12)10-17-14(16-4)18-11-15(2,3)19-22(5,20)21;/h6-9,19H,10-11H2,1-5H3,(H2,16,17,18);1H.
What are the key properties of 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 454.38 g/mol, XLogP of 1.61, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)-2-methylpropyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111783129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).