2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C14H28IN5O2 — CID 111946284

IUPAC2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCc1nc(C)no1.I
InChIInChI=1S/C14H27N5O2.HI/c1-4-15-14(16-9-6-7-11-20-5-2)17-10-8-13-18-12(3)19-21-13;/h4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyOFAIXIFFKRYPSE-UHFFFAOYSA-N
MW425.32 g/mol
LogP1.91
Rot. Bonds10

About 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111946284) has the molecular formula C14H28IN5O2 and a molecular weight of 425.32 g/mol. Its IUPAC name is 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111946284
Molecular FormulaC14H28IN5O2
Molecular Weight425.32 g/mol
Exact Mass425.13
IUPAC Name2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCCOCC)NCCc1nc(C)no1.I
InChIInChI=1S/C14H27N5O2.HI/c1-4-15-14(16-9-6-7-11-20-5-2)17-10-8-13-18-12(3)19-21-13;/h4-11H2,1-3H3,(H2,15,16,17);1H
InChIKeyOFAIXIFFKRYPSE-UHFFFAOYSA-N
XLogP1.91
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.32
LogP ≤ 51.91
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-ethyl-2-(2-methoxyethyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 110940791
1-ethyl-3-(3-methoxypropyl)-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 110976052
1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111130319
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-(3-phenylpropyl)guanidine
CID 111198496
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403504
1,2-bis(2-methoxyethyl)-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 75375104
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111399934
2-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111278044
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111718619
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649554
1-[2-[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine
CID 111588015
2-(4-ethoxybutyl)-1-(2-ethoxyethyl)-3-ethylguanidine
CID 111896119

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111946284) is 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCCCOCC)NCCc1nc(C)no1.I.
What is the InChIKey of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is OFAIXIFFKRYPSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N5O2.HI/c1-4-15-14(16-9-6-7-11-20-5-2)17-10-8-13-18-12(3)19-21-13;/h4-11H2,1-3H3,(H2,15,16,17);1H.
What are the key properties of 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 425.32 g/mol, XLogP of 1.91, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxybutyl)-1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111946284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).