1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

C21H38IN5O2 — CID 111981568

IUPAC1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(C)C)no1)NC1CC(OCC)C12CCCCC2.I
InChIInChI=1S/C21H37N5O2.HI/c1-5-22-20(23-13-10-18-25-19(15(3)4)26-28-18)24-16-14-17(27-6-2)21(16)11-8-7-9-12-21;/h15-17H,5-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyVNWXLDDFPIUPEQ-UHFFFAOYSA-N
MW519.47 g/mol
LogP4.04
Rot. Bonds8

About 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide

1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (PubChem CID 111981568) has the molecular formula C21H38IN5O2 and a molecular weight of 519.47 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
PubChem CID111981568
Molecular FormulaC21H38IN5O2
Molecular Weight519.47 g/mol
Exact Mass519.21
IUPAC Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(C)C)no1)NC1CC(OCC)C12CCCCC2.I
InChIInChI=1S/C21H37N5O2.HI/c1-5-22-20(23-13-10-18-25-19(15(3)4)26-28-18)24-16-14-17(27-6-2)21(16)11-8-7-9-12-21;/h15-17H,5-14H2,1-4H3,(H2,22,23,24);1H
InChIKeyVNWXLDDFPIUPEQ-UHFFFAOYSA-N
XLogP4.04
TPSA84.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.47
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(3-ethoxyspiro[3.4]octan-1-yl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111756527
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75512874
1-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111780278
1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111756841
1-ethyl-3-(5-methylhexan-2-yl)-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111782351
1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756760
3-ethoxy-N-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]spiro[3.5]nonan-1-amine
CID 75516201
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111756591
1-ethyl-3-heptan-2-yl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide
CID 111782094
N-[2-[[N-ethyl-N'-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111554437
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
CID 111981266
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111756411

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide (CID 111981568) is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(C(C)C)no1)NC1CC(OCC)C12CCCCC2.I.
What is the InChIKey of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VNWXLDDFPIUPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5O2.HI/c1-5-22-20(23-13-10-18-25-19(15(3)4)26-28-18)24-16-14-17(27-6-2)21(16)11-8-7-9-12-21;/h15-17H,5-14H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide?
1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide has a molecular weight of 519.47 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-[2-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111981568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).