1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

C22H32IN3O2S — CID 111614422

IUPAC1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C22H31N3O2S.HI/c1-5-23-21(25-17-22(2,3)19-9-7-6-8-10-19)24-16-15-18-11-13-20(14-12-18)28(4,26)27;/h6-14H,5,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyOWANATHBQABROE-UHFFFAOYSA-N
MW529.49 g/mol
LogP3.78
Rot. Bonds8

About 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (PubChem CID 111614422) has the molecular formula C22H32IN3O2S and a molecular weight of 529.49 g/mol. Its IUPAC name is 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
PubChem CID111614422
Molecular FormulaC22H32IN3O2S
Molecular Weight529.49 g/mol
Exact Mass529.13
IUPAC Name1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)c1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1.I
InChIInChI=1S/C22H31N3O2S.HI/c1-5-23-21(25-17-22(2,3)19-9-7-6-8-10-19)24-16-15-18-11-13-20(14-12-18)28(4,26)27;/h6-14H,5,15-17H2,1-4H3,(H2,23,24,25);1H
InChIKeyOWANATHBQABROE-UHFFFAOYSA-N
XLogP3.78
TPSA70.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.49
LogP ≤ 53.78
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-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]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-3-[2-(methanesulfonamido)ethyl]-2-(2-methyl-2-phenylpropyl)guanidine;hydroiodide
CID 111948730
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 109417498
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-propylguanidine;hydroiodide
CID 111225902
2-(3-anilinopropyl)-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614731
N-benzyl-2-[[ethylamino-[2-(4-methylsulfonylphenyl)ethylamino]methylidene]amino]acetamide
CID 111613414
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-phenylpropyl)guanidine
CID 111613786
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064
2-butyl-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614327
1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]-2-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111613015
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614832
1-ethyl-2-[2-(2-methoxyphenyl)ethyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111614344
1-ethyl-2-(2-methyl-2-methylsulfonylpropyl)-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111967395

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide (CID 111614422) is 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(C)c1ccccc1)NCCc1ccc(S(C)(=O)=O)cc1.I.
What is the InChIKey of 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
The InChIKey is OWANATHBQABROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3O2S.HI/c1-5-23-21(25-17-22(2,3)19-9-7-6-8-10-19)24-16-15-18-11-13-20(14-12-18)28(4,26)27;/h6-14H,5,15-17H2,1-4H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 3.78, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-methyl-2-phenylpropyl)-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111614422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).