1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

C21H36IN3O2S — CID 109465267

IUPAC1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC1(CS(C)(=O)=O)CC1.I
InChIInChI=1S/C21H35N3O2S.HI/c1-6-17-8-10-18(11-9-17)20(3,4)14-23-19(22-7-2)24-15-21(12-13-21)16-27(5,25)26;/h8-11H,6-7,12-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyXHWDTSXLZCJLMP-UHFFFAOYSA-N
MW521.51 g/mol
LogP3.52
Rot. Bonds9

About 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide

1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (PubChem CID 109465267) has the molecular formula C21H36IN3O2S and a molecular weight of 521.51 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
PubChem CID109465267
Molecular FormulaC21H36IN3O2S
Molecular Weight521.51 g/mol
Exact Mass521.16
IUPAC Name1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC1(CS(C)(=O)=O)CC1.I
InChIInChI=1S/C21H35N3O2S.HI/c1-6-17-8-10-18(11-9-17)20(3,4)14-23-19(22-7-2)24-15-21(12-13-21)16-27(5,25)26;/h8-11H,6-7,12-16H2,1-5H3,(H2,22,23,24);1H
InChIKeyXHWDTSXLZCJLMP-UHFFFAOYSA-N
XLogP3.52
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.51
LogP ≤ 53.52
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'}

Analyze 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[(3-hydroxythiolan-3-yl)methyl]guanidine
CID 109464860
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[2-(ethylsulfonylamino)ethyl]guanidine
CID 109464742
2-(2,2-dimethyl-4-methylsulfonylbutyl)-1-ethyl-3-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109465001
1-[(1,1-dioxothiolan-3-yl)methyl]-3-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]guanidine;hydroiodide
CID 109464809
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 109464972
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614422
1-ethyl-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 109465116
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111965878
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
CID 111225902
2-[(4-methylphenyl)methyl]-1-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]-3-phenylguanidine;hydroiodide
CID 111722130
1-ethyl-3-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111965879

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide (CID 109465267) is 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccc(CC)cc1)NCC1(CS(C)(=O)=O)CC1.I.
What is the InChIKey of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
The InChIKey is XHWDTSXLZCJLMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O2S.HI/c1-6-17-8-10-18(11-9-17)20(3,4)14-23-19(22-7-2)24-15-21(12-13-21)16-27(5,25)26;/h8-11H,6-7,12-16H2,1-5H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide has a molecular weight of 521.51 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-ethylphenyl)-2-methylpropyl]-3-[[1-(methylsulfonylmethyl)cyclopropyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109465267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).