1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

C16H32IN5 — CID 111161896

IUPAC1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CCCc1cn[nH]c1C)NCC.I
InChIInChI=1S/C16H31N5.HI/c1-4-6-7-8-11-18-16(17-5-2)19-12-9-10-15-13-20-21-14(15)3;/h13H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyKNSOGENUHMDNDT-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.40
Rot. Bonds10

About 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide

1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111161896) has the molecular formula C16H32IN5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
PubChem CID111161896
Molecular FormulaC16H32IN5
Molecular Weight421.37 g/mol
Exact Mass421.17
IUPAC Name1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CCCc1cn[nH]c1C)NCC.I
InChIInChI=1S/C16H31N5.HI/c1-4-6-7-8-11-18-16(17-5-2)19-12-9-10-15-13-20-21-14(15)3;/h13H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19);1H
InChIKeyKNSOGENUHMDNDT-UHFFFAOYSA-N
XLogP3.40
TPSA65.10 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-ethyl-3-(4-methylpentyl)-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111942624
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111693885
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(3-phenylpropyl)guanidine
CID 111198662
1-(4-cyclopentylbutyl)-3-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111609042
1-ethyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-3-(2-phenylethyl)guanidine
CID 111135955
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111406551
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111970997
3-[2-[[N-ethyl-N'-[3-(5-methyl-1H-pyrazol-4-yl)propyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111632752
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257617
1-ethyl-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111951089
1-ethyl-3-hexyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine
CID 111161457
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine
CID 111320160

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111161896) is 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is CCCCCCN/C(=N/CCCc1cn[nH]c1C)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
The InChIKey is KNSOGENUHMDNDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5.HI/c1-4-6-7-8-11-18-16(17-5-2)19-12-9-10-15-13-20-21-14(15)3;/h13H,4-12H2,1-3H3,(H,20,21)(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 3.40, 10 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[3-(5-methyl-1H-pyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111161896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).