1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine

C18H33N3O2 — CID 119162038

IUPAC1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine
SMILESCCOC1CC(N/C(=N\C)NC2CCOCC2)C12CCCCC2
InChIInChI=1S/C18H33N3O2/c1-3-23-16-13-15(18(16)9-5-4-6-10-18)21-17(19-2)20-14-7-11-22-12-8-14/h14-16H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyROLGAEIIMANEAF-UHFFFAOYSA-N
MW323.48 g/mol
LogP2.46
Rot. Bonds4

About 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine

1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine (PubChem CID 119162038) has the molecular formula C18H33N3O2 and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine
PubChem CID119162038
Molecular FormulaC18H33N3O2
Molecular Weight323.48 g/mol
Exact Mass323.26
IUPAC Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine
SMILESCCOC1CC(N/C(=N\C)NC2CCOCC2)C12CCCCC2
InChIInChI=1S/C18H33N3O2/c1-3-23-16-13-15(18(16)9-5-4-6-10-18)21-17(19-2)20-14-7-11-22-12-8-14/h14-16H,3-13H2,1-2H3,(H2,19,20,21)
InChIKeyROLGAEIIMANEAF-UHFFFAOYSA-N
XLogP2.46
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.48
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-cyclobutyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 119154552
1-cyclopentyl-3-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methylguanidine
CID 111756442
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111756930
1-(1-cyclopropylpyrrolidin-3-yl)-3-(3-ethoxyspiro[3.4]octan-1-yl)-2-methylguanidine
CID 119162174
3-[[N-(3-ethoxyspiro[3.4]octan-1-yl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylcyclohexane-1-carboxamide;hydroiodide
CID 119162509
1-(3-ethoxyspiro[3.3]heptan-1-yl)-2-methyl-3-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylguanidine
CID 109396788
(3S)-N-[(1R,3R)-3-ethoxyspiro[3.5]nonan-1-yl]oxolan-3-amine
CID 100627103
(3R)-N-[(1S,3R)-3-ethoxyspiro[3.5]nonan-1-yl]oxolan-3-amine
CID 99630641
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(2-methylsulfanylethyl)guanidine
CID 111756942
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]guanidine
CID 75512874
1-(3-ethoxyspiro[3.4]octan-1-yl)-2-ethyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111756599
N-(3-ethoxyspiro[3.5]nonan-1-yl)acetamide
CID 86769478

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine?
The IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine (CID 119162038) is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine.
What is the SMILES notation for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine?
The canonical SMILES for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine is CCOC1CC(N/C(=N\C)NC2CCOCC2)C12CCCCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine?
The InChIKey is ROLGAEIIMANEAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N3O2/c1-3-23-16-13-15(18(16)9-5-4-6-10-18)21-17(19-2)20-14-7-11-22-12-8-14/h14-16H,3-13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine?
1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine has a molecular weight of 323.48 g/mol, XLogP of 2.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-2-methyl-3-(oxan-4-yl)guanidine is sourced from PubChem (CID 119162038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).