1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide

C20H28IN3OS — CID 109420295

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NC1CC1c1ccccc1C.I
InChIInChI=1S/C20H27N3OS.HI/c1-4-21-19(22-13-20(3,24)18-10-7-11-25-18)23-17-12-16(17)15-9-6-5-8-14(15)2;/h5-11,16-17,24H,4,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyVWJJQGZWPPMXAG-UHFFFAOYSA-N
MW485.44 g/mol
LogP3.99
Rot. Bonds6

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide (PubChem CID 109420295) has the molecular formula C20H28IN3OS and a molecular weight of 485.44 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
PubChem CID109420295
Molecular FormulaC20H28IN3OS
Molecular Weight485.44 g/mol
Exact Mass485.10
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NC1CC1c1ccccc1C.I
InChIInChI=1S/C20H27N3OS.HI/c1-4-21-19(22-13-20(3,24)18-10-7-11-25-18)23-17-12-16(17)15-9-6-5-8-14(15)2;/h5-11,16-17,24H,4,12-13H2,1-3H3,(H2,21,22,23);1H
InChIKeyVWJJQGZWPPMXAG-UHFFFAOYSA-N
XLogP3.99
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.44
LogP ≤ 53.99
H-Bond Donors ≤ 53
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

1-ethyl-3-(2-methylcyclopropyl)-2-(2-methyl-2-thiophen-2-ylpropyl)guanidine
CID 111582818
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)ethyl]guanidine;hydroiodide
CID 109418917
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]guanidine
CID 111661851
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419799
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
2-(3-ethoxypropyl)-1-ethyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 111773586
1-(2,2-difluoroethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419270
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418972
methyl 3-[[N-ethyl-N'-(2-hydroxy-2-thiophen-2-ylpropyl)carbamimidoyl]amino]propanoate
CID 109419694
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[2-(2-methylphenyl)cyclopropyl]guanidine
CID 109431887
1-ethyl-3-[2-(2-fluorophenyl)cyclopropyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893866

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide (CID 109420295) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NC1CC1c1ccccc1C.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
The InChIKey is VWJJQGZWPPMXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3OS.HI/c1-4-21-19(22-13-20(3,24)18-10-7-11-25-18)23-17-12-16(17)15-9-6-5-8-14(15)2;/h5-11,16-17,24H,4,12-13H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide has a molecular weight of 485.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(2-methylphenyl)cyclopropyl]guanidine;hydroiodide is sourced from PubChem (CID 109420295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).