1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C21H26IN5 — CID 111792176

IUPAC1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-n2cccn2)c1)NCCc1ccccc1.I
InChIInChI=1S/C21H25N5.HI/c1-2-22-21(23-14-12-18-8-4-3-5-9-18)24-17-19-10-6-11-20(16-19)26-15-7-13-25-26;/h3-11,13,15-16H,2,12,14,17H2,1H3,(H2,22,23,24);1H
InChIKeyVYWXWQIASHMHGE-UHFFFAOYSA-N
MW475.38 g/mol
LogP3.79
Rot. Bonds7

About 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111792176) has the molecular formula C21H26IN5 and a molecular weight of 475.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111792176
Molecular FormulaC21H26IN5
Molecular Weight475.38 g/mol
Exact Mass475.12
IUPAC Name1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(-n2cccn2)c1)NCCc1ccccc1.I
InChIInChI=1S/C21H25N5.HI/c1-2-22-21(23-14-12-18-8-4-3-5-9-18)24-17-19-10-6-11-20(16-19)26-15-7-13-25-26;/h3-11,13,15-16H,2,12,14,17H2,1H3,(H2,22,23,24);1H
InChIKeyVYWXWQIASHMHGE-UHFFFAOYSA-N
XLogP3.79
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.38
LogP ≤ 53.79
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

1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine
CID 111792177
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111864457
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
2-[[3-(2-ethoxyethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863685
1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]-2-[(3-sulfamoylphenyl)methyl]guanidine
CID 111864458
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111795262
1-ethyl-3-(3-phenylpropyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111199246
1-cyclopentyl-3-ethyl-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111790963
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
2-[[ethylamino-[2-(4-pyrazol-1-ylphenyl)ethylamino]methylidene]amino]-N-(2-phenylethyl)acetamide
CID 111863846
3-[2-[[N-ethyl-N'-[(4-pyrazol-1-ylphenyl)methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632315
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111792176) is 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(-n2cccn2)c1)NCCc1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is VYWXWQIASHMHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5.HI/c1-2-22-21(23-14-12-18-8-4-3-5-9-18)24-17-19-10-6-11-20(16-19)26-15-7-13-25-26;/h3-11,13,15-16H,2,12,14,17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 475.38 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenylethyl)-2-[(3-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111792176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).