2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide

C17H28IN3O3S — CID 111796711

IUPAC2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCC1(S(C)(=O)=O)CCOCC1.I
InChIInChI=1S/C17H27N3O3S.HI/c1-14-6-4-5-7-15(14)12-19-16(18-2)20-13-17(24(3,21)22)8-10-23-11-9-17;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyLTEREZJLRYRZSH-UHFFFAOYSA-N
MW481.40 g/mol
LogP1.87
Rot. Bonds5

About 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide

2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111796711) has the molecular formula C17H28IN3O3S and a molecular weight of 481.40 g/mol. Its IUPAC name is 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
PubChem CID111796711
Molecular FormulaC17H28IN3O3S
Molecular Weight481.40 g/mol
Exact Mass481.09
IUPAC Name2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccc1C)NCC1(S(C)(=O)=O)CCOCC1.I
InChIInChI=1S/C17H27N3O3S.HI/c1-14-6-4-5-7-15(14)12-19-16(18-2)20-13-17(24(3,21)22)8-10-23-11-9-17;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H
InChIKeyLTEREZJLRYRZSH-UHFFFAOYSA-N
XLogP1.87
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
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-methylphenyl)methyl]-3-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111360435
1-(furan-2-ylmethyl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine
CID 111444517
2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-(2-phenylpropyl)guanidine
CID 111796266
2-methyl-1-[(2-methylphenyl)methyl]-3-[[4-(1-phenylethylamino)oxan-4-yl]methyl]guanidine
CID 111831193
2-methyl-1-[(4-methylsulfonyloxan-4-yl)methyl]-3-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111797561
1-[[4-(2-methoxy-5-methylphenyl)oxan-4-yl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111359380
1-[3-(methanesulfonamido)propyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111360894
1-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 111360253
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111790792
1-ethyl-2-methyl-3-[(2-methylphenyl)methyl]guanidine
CID 66863219
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(2-methylphenyl)methyl]guanidine;hydroiodide
CID 111359573
2-methyl-1-[(2-methylphenyl)methyl]-3-propylguanidine;hydroiodide
CID 111225502

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide (CID 111796711) is 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccccc1C)NCC1(S(C)(=O)=O)CCOCC1.I.
What is the InChIKey of 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is LTEREZJLRYRZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S.HI/c1-14-6-4-5-7-15(14)12-19-16(18-2)20-13-17(24(3,21)22)8-10-23-11-9-17;/h4-7H,8-13H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide?
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 481.40 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-methylsulfonyloxan-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111796711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).