2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide

C21H28IN3O2S — CID 111722130

IUPAC2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC2(CS(C)(=O)=O)CC2)Nc2ccccc2)cc1.I
InChIInChI=1S/C21H27N3O2S.HI/c1-17-8-10-18(11-9-17)14-22-20(24-19-6-4-3-5-7-19)23-15-21(12-13-21)16-27(2,25)26;/h3-11H,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyHYFFLNAEHZNOPV-UHFFFAOYSA-N
MW513.45 g/mol
LogP4.00
Rot. Bonds7

About 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide

2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide (PubChem CID 111722130) has the molecular formula C21H28IN3O2S and a molecular weight of 513.45 g/mol. Its IUPAC name is 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
PubChem CID111722130
Molecular FormulaC21H28IN3O2S
Molecular Weight513.45 g/mol
Exact Mass513.09
IUPAC Name2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
SMILESCc1ccc(C/N=C(\NCC2(CS(C)(=O)=O)CC2)Nc2ccccc2)cc1.I
InChIInChI=1S/C21H27N3O2S.HI/c1-17-8-10-18(11-9-17)14-22-20(24-19-6-4-3-5-7-19)23-15-21(12-13-21)16-27(2,25)26;/h3-11H,12-16H2,1-2H3,(H2,22,23,24);1H
InChIKeyHYFFLNAEHZNOPV-UHFFFAOYSA-N
XLogP4.00
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.45
LogP ≤ 54.00
H-Bond Donors ≤ 52
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

2-[(4-methylphenyl)methyl]-1-[2-(2-methylsulfonylethoxy)ethyl]-3-phenylguanidine;hydroiodide
CID 111465101
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111062608
2-[(4-methylphenyl)methyl]-1-phenyl-3-(2-sulfamoylethyl)guanidine
CID 111046617
1-[2-(ethylsulfonylamino)ethyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111062609
1-[[2-(hydroxymethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine;hydroiodide
CID 111077332
2-[(4-methylphenyl)methyl]-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylguanidine;hydroiodide
CID 111090200
1-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 111066409
2-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylacetamide
CID 111032184
1-amino-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 116512555
1-[(1,1-dioxothian-4-yl)methyl]-2-[(4-methylphenyl)methyl]-3-phenylguanidine
CID 109467712
3-[[N'-[(4-methylphenyl)methyl]-N-phenylcarbamimidoyl]amino]-N-propylpropanamide
CID 111077915
2-[(4-methylphenyl)methyl]-1-(2-oxo-2-piperidin-1-ylethyl)-3-phenylguanidine;hydroiodide
CID 111058335

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide?
The IUPAC name of 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide (CID 111722130) is 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide.
What is the SMILES notation for 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide?
The canonical SMILES for 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide is Cc1ccc(C/N=C(\NCC2(CS(C)(=O)=O)CC2)Nc2ccccc2)cc1.I.
What is the InChIKey of 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide?
The InChIKey is HYFFLNAEHZNOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O2S.HI/c1-17-8-10-18(11-9-17)14-22-20(24-19-6-4-3-5-7-19)23-15-21(12-13-21)16-27(2,25)26;/h3-11H,12-16H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide?
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide has a molecular weight of 513.45 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide is sourced from PubChem (CID 111722130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).