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

C18H36IN5 — CID 109401316

IUPAC2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I
InChIInChI=1S/C18H35N5.HI/c1-6-10-11-12-13-20-18(19-9-4)21-14-15-16(7-2)22-23(5)17(15)8-3;/h6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyGKGZEGXHXMXEQO-UHFFFAOYSA-N
MW449.43 g/mol
LogP3.80
Rot. Bonds10

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

2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide (PubChem CID 109401316) has the molecular formula C18H36IN5 and a molecular weight of 449.43 g/mol. Its IUPAC name is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide
PubChem CID109401316
Molecular FormulaC18H36IN5
Molecular Weight449.43 g/mol
Exact Mass449.20
IUPAC Name2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide
SMILESCCCCCCN/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I
InChIInChI=1S/C18H35N5.HI/c1-6-10-11-12-13-20-18(19-9-4)21-14-15-16(7-2)22-23(5)17(15)8-3;/h6-14H2,1-5H3,(H2,19,20,21);1H
InChIKeyGKGZEGXHXMXEQO-UHFFFAOYSA-N
XLogP3.80
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.43
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 109404000
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-(4-ethoxybutyl)-3-ethylguanidine;hydroiodide
CID 109407151
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine
CID 109403148
1-(2-cycloheptyloxyethyl)-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethylguanidine
CID 109403742
1-butyl-2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109401298
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-propylguanidine;hydroiodide
CID 109394496
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 109400756
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3-ethylguanidine;hydroiodide
CID 109404086
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
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-[(2-hydroxy-1-methylcyclohexyl)methyl]guanidine;hydroiodide
CID 109406435

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The IUPAC name of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide (CID 109401316) is 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide.
What is the SMILES notation for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The canonical SMILES for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide is CCCCCCN/C(=N/Cc1c(CC)nn(C)c1CC)NCC.I.
What is the InChIKey of 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide?
The InChIKey is GKGZEGXHXMXEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N5.HI/c1-6-10-11-12-13-20-18(19-9-4)21-14-15-16(7-2)22-23(5)17(15)8-3;/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-ethyl-3-hexylguanidine;hydroiodide?
2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide has a molecular weight of 449.43 g/mol, XLogP of 3.80, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-diethyl-1-methylpyrazol-4-yl)methyl]-1-ethyl-3-hexylguanidine;hydroiodide is sourced from PubChem (CID 109401316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).