1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

C17H34IN5O — CID 111160754

IUPAC1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CCCc1nc(C(C)C)no1)NCC.I
InChIInChI=1S/C17H33N5O.HI/c1-5-7-8-9-12-19-17(18-6-2)20-13-10-11-15-21-16(14(3)4)22-23-15;/h14H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyKFHXKNVHPBXAGE-UHFFFAOYSA-N
MW451.40 g/mol
LogP3.88
Rot. Bonds11

About 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide

1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (PubChem CID 111160754) has the molecular formula C17H34IN5O and a molecular weight of 451.40 g/mol. Its IUPAC name is 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
PubChem CID111160754
Molecular FormulaC17H34IN5O
Molecular Weight451.40 g/mol
Exact Mass451.18
IUPAC Name1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
SMILESCCCCCCN/C(=N/CCCc1nc(C(C)C)no1)NCC.I
InChIInChI=1S/C17H33N5O.HI/c1-5-7-8-9-12-19-17(18-6-2)20-13-10-11-15-21-16(14(3)4)22-23-15;/h14H,5-13H2,1-4H3,(H2,18,19,20);1H
InChIKeyKFHXKNVHPBXAGE-UHFFFAOYSA-N
XLogP3.88
TPSA75.34 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.40
LogP ≤ 53.88
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

1-ethyl-2-pentyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111554318
1-(3-butoxypropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111239713
1-ethyl-3-(2-methylsulfanylethyl)-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111343832
1-ethyl-2-[3-(3-methyl-1,2,4-oxadiazol-5-yl)propyl]-3-pentylguanidine;hydroiodide
CID 111130319
1-(3-cyclopentylpropyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111946480
1-ethyl-2-(2-methylpropyl)-3-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111178247
1-(3-ethoxy-4-methylpentyl)-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide
CID 111717703
1-[2-(3,5-dimethylphenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111649050
2-[3-[di(propan-2-yl)amino]propyl]-1-ethyl-3-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111981886
tert-butyl N-[2-[[N-ethyl-N'-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]carbamimidoyl]amino]ethyl]carbamate
CID 111883741
1-ethyl-3-heptan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111782094
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine
CID 111357624

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide (CID 111160754) is 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is CCCCCCN/C(=N/CCCc1nc(C(C)C)no1)NCC.I.
What is the InChIKey of 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
The InChIKey is KFHXKNVHPBXAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N5O.HI/c1-5-7-8-9-12-19-17(18-6-2)20-13-10-11-15-21-16(14(3)4)22-23-15;/h14H,5-13H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide?
1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide has a molecular weight of 451.40 g/mol, XLogP of 3.88, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-hexyl-2-[3-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111160754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).