2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

C18H36IN5O — CID 109407151

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCCCCOCC.I
InChIInChI=1S/C18H35N5O.HI/c1-6-16-15(17(7-2)23(5)22-16)14-21-18(19-8-3)20-12-10-11-13-24-9-4;/h6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyOUHUSKQZYCSQSV-UHFFFAOYSA-N
MW465.42 g/mol
LogP3.03
Rot. Bonds11

About 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (PubChem CID 109407151) has the molecular formula C18H36IN5O and a molecular weight of 465.42 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
PubChem CID109407151
Molecular FormulaC18H36IN5O
Molecular Weight465.42 g/mol
Exact Mass465.20
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(CC)nn(C)c1CC)NCCCCOCC.I
InChIInChI=1S/C18H35N5O.HI/c1-6-16-15(17(7-2)23(5)22-16)14-21-18(19-8-3)20-12-10-11-13-24-9-4;/h6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyOUHUSKQZYCSQSV-UHFFFAOYSA-N
XLogP3.03
TPSA63.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.42
LogP ≤ 53.03
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

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide
CID 109401316
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109404000
1-(2-cycloheptyloxyethyl)-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109403742
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 109403148
1-(3-ethoxypropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782664
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[2-(2-fluorophenyl)ethyl]guanidine
CID 109402747
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109404086
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 109400756
2-[4-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]piperidin-1-yl]acetamide;hydroiodide
CID 109404838
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109406435
3-[2-[[N'-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 109404104
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 109401071

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide (CID 109407151) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1c(CC)nn(C)c1CC)NCCCCOCC.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
The InChIKey is OUHUSKQZYCSQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5O.HI/c1-6-16-15(17(7-2)23(5)22-16)14-21-18(19-8-3)20-12-10-11-13-24-9-4;/h6-14H2,1-5H3,(H2,19,20,21);1H.
What are the key properties of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide has a molecular weight of 465.42 g/mol, XLogP of 3.03, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 109407151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).