1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

C16H32IN5 — CID 111161598

IUPAC1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CC(C)Cn1cccn1)NCC.I
InChIInChI=1S/C16H31N5.HI/c1-4-6-7-8-10-18-16(17-5-2)19-13-15(3)14-21-12-9-11-20-21;/h9,11-12,15H,4-8,10,13-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyDEYRNONWTZOJBN-UHFFFAOYSA-N
MW421.37 g/mol
LogP3.27
Rot. Bonds10

About 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide

1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111161598) has the molecular formula C16H32IN5 and a molecular weight of 421.37 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
PubChem CID111161598
Molecular FormulaC16H32IN5
Molecular Weight421.37 g/mol
Exact Mass421.17
IUPAC Name1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CC(C)Cn1cccn1)NCC.I
InChIInChI=1S/C16H31N5.HI/c1-4-6-7-8-10-18-16(17-5-2)19-13-15(3)14-21-12-9-11-20-21;/h9,11-12,15H,4-8,10,13-14H2,1-3H3,(H2,17,18,19);1H
InChIKeyDEYRNONWTZOJBN-UHFFFAOYSA-N
XLogP3.27
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.37
LogP ≤ 53.27
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

1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111129674
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propylguanidine
CID 111226135
1-ethyl-3-(3-methylbutyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110979182
1-ethyl-3-(2-methoxyethyl)-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 110942411
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198913
1-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)-3-propan-2-ylguanidine;hydroiodide
CID 111126008
1-tert-butyl-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 110967020
N-[2-[[N-ethyl-N'-(2-methyl-3-pyrazol-1-ylpropyl)carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111927691
1-ethyl-3-hexyl-2-(3-pyrazol-1-ylpropyl)guanidine
CID 111161055
1-(cyclopropylmethyl)-3-ethyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine
CID 111868342
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide
CID 111400290
1-ethyl-3-hexyl-2-(3-hydroxy-2-methylpropyl)guanidine;hydroiodide
CID 111161364

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide (CID 111161598) is 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is CCCCCCN/C(=N/CC(C)Cn1cccn1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
The InChIKey is DEYRNONWTZOJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5.HI/c1-4-6-7-8-10-18-16(17-5-2)19-13-15(3)14-21-12-9-11-20-21;/h9,11-12,15H,4-8,10,13-14H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 421.37 g/mol, XLogP of 3.27, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-(2-methyl-3-pyrazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111161598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).