1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

C21H26IN5O — CID 111005324

IUPAC1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCOc1ccccc1.I
InChIInChI=1S/C21H25N5O.HI/c1-2-22-21(23-14-16-27-20-7-4-3-5-8-20)24-17-18-9-11-19(12-10-18)26-15-6-13-25-26;/h3-13,15H,2,14,16-17H2,1H3,(H2,22,23,24);1H
InChIKeyBJHDTXJHHDGAJV-UHFFFAOYSA-N
MW491.38 g/mol
LogP3.62
Rot. Bonds8

About 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide

1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111005324) has the molecular formula C21H26IN5O and a molecular weight of 491.38 g/mol. Its IUPAC name is 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111005324
Molecular FormulaC21H26IN5O
Molecular Weight491.38 g/mol
Exact Mass491.12
IUPAC Name1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCOc1ccccc1.I
InChIInChI=1S/C21H25N5O.HI/c1-2-22-21(23-14-16-27-20-7-4-3-5-8-20)24-17-18-9-11-19(12-10-18)26-15-6-13-25-26;/h3-13,15H,2,14,16-17H2,1H3,(H2,22,23,24);1H
InChIKeyBJHDTXJHHDGAJV-UHFFFAOYSA-N
XLogP3.62
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.38
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-ethoxypropyl)-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111224008
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111693541
2-benzyl-1-ethyl-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110953152
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 111340619
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine
CID 110969018
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-(2-phenoxyethyl)guanidine
CID 111006219
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111864156
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111277189
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111188250

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111005324) is 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cccn2)cc1)NCCOc1ccccc1.I.
What is the InChIKey of 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is BJHDTXJHHDGAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O.HI/c1-2-22-21(23-14-16-27-20-7-4-3-5-8-20)24-17-18-9-11-19(12-10-18)26-15-6-13-25-26;/h3-13,15H,2,14,16-17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 491.38 g/mol, XLogP of 3.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111005324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).