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

C21H34IN5O2 — CID 111693541

IUPAC1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I
InChIInChI=1S/C21H33N5O2.HI/c1-3-5-14-27-16-17-28-15-12-23-21(22-4-2)24-18-19-7-9-20(10-8-19)26-13-6-11-25-26;/h6-11,13H,3-5,12,14-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyGROQRRGGYIXICP-UHFFFAOYSA-N
MW515.44 g/mol
LogP3.38
Rot. Bonds13

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

1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111693541) has the molecular formula C21H34IN5O2 and a molecular weight of 515.44 g/mol. Its IUPAC name is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
PubChem CID111693541
Molecular FormulaC21H34IN5O2
Molecular Weight515.44 g/mol
Exact Mass515.18
IUPAC Name1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
SMILESCCCCOCCOCCN/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I
InChIInChI=1S/C21H33N5O2.HI/c1-3-5-14-27-16-17-28-15-12-23-21(22-4-2)24-18-19-7-9-20(10-8-19)26-13-6-11-25-26;/h6-11,13H,3-5,12,14-18H2,1-2H3,(H2,22,23,24);1H
InChIKeyGROQRRGGYIXICP-UHFFFAOYSA-N
XLogP3.38
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-ethyl-3-(2-phenoxyethyl)-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111005324
1-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]-3-(3-pyrazol-1-ylpropyl)guanidine
CID 111905941
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide
CID 111230098
1-(3-butoxypropyl)-3-ethyl-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 111239657
1-ethyl-2-[4-(2-methoxyethoxy)butyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111863997
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111694051
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine
CID 111863868
2-butyl-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111151385
2-(3-ethoxypropyl)-1-ethyl-3-[2-(4-pyrazol-1-ylphenyl)ethyl]guanidine;hydroiodide
CID 111223168
1-(2-butoxyethyl)-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111851676
1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(4-pyrazol-1-ylphenyl)methyl]guanidine
CID 110925785

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide (CID 111693541) is 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is CCCCOCCOCCN/C(=N/Cc1ccc(-n2cccn2)cc1)NCC.I.
What is the InChIKey of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is GROQRRGGYIXICP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O2.HI/c1-3-5-14-27-16-17-28-15-12-23-21(22-4-2)24-18-19-7-9-20(10-8-19)26-13-6-11-25-26;/h6-11,13H,3-5,12,14-18H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide?
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 515.44 g/mol, XLogP of 3.38, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[(4-pyrazol-1-ylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111693541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).