2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide

C20H28IN3O3S — CID 111465101

IUPAC2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCCOCCS(C)(=O)=O)Nc2ccccc2)cc1.I
InChIInChI=1S/C20H27N3O3S.HI/c1-17-8-10-18(11-9-17)16-22-20(23-19-6-4-3-5-7-19)21-12-13-26-14-15-27(2,24)25;/h3-11H,12-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCPUFCJJBCYCBCJ-UHFFFAOYSA-N
MW517.43 g/mol
LogP3.23
Rot. Bonds9

About 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide

2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide (PubChem CID 111465101) has the molecular formula C20H28IN3O3S and a molecular weight of 517.43 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
PubChem CID111465101
Molecular FormulaC20H28IN3O3S
Molecular Weight517.43 g/mol
Exact Mass517.09
IUPAC Name2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCCOCCS(C)(=O)=O)Nc2ccccc2)cc1.I
InChIInChI=1S/C20H27N3O3S.HI/c1-17-8-10-18(11-9-17)16-22-20(23-19-6-4-3-5-7-19)21-12-13-26-14-15-27(2,24)25;/h3-11H,12-16H2,1-2H3,(H2,21,22,23);1H
InChIKeyCPUFCJJBCYCBCJ-UHFFFAOYSA-N
XLogP3.23
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.43
LogP ≤ 53.23
H-Bond Donors ≤ 52
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-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111092895
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111066409
2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111090200
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
2-[(3-chlorophenyl)methyl]-1-ethyl-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111511612
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide (CID 111465101) is 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide is Cc1ccc(C/N=C(\NCCOCCS(C)(=O)=O)Nc2ccccc2)cc1.I.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide?
The InChIKey is CPUFCJJBCYCBCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3S.HI/c1-17-8-10-18(11-9-17)16-22-20(23-19-6-4-3-5-7-19)21-12-13-26-14-15-27(2,24)25;/h3-11H,12-16H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide?
2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide has a molecular weight of 517.43 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 111465101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).