1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

C20H32N4O — CID 111756760

IUPAC1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NC1CC(OCC)C12CCCCC2
InChIInChI=1S/C20H32N4O/c1-3-21-19(23-15-16-10-6-9-13-22-16)24-17-14-18(25-4-2)20(17)11-7-5-8-12-20/h6,9-10,13,17-18H,3-5,7-8,11-12,14-15H2,1-2H3,(H2,21,23,24)
InChIKeyPLLGNIDAPWXLAG-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.26
Rot. Bonds6

About 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine

1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (PubChem CID 111756760) has the molecular formula C20H32N4O and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
PubChem CID111756760
Molecular FormulaC20H32N4O
Molecular Weight344.50 g/mol
Exact Mass344.26
IUPAC Name1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
SMILESCCN/C(=N\Cc1ccccn1)NC1CC(OCC)C12CCCCC2
InChIInChI=1S/C20H32N4O/c1-3-21-19(23-15-16-10-6-9-13-22-16)24-17-14-18(25-4-2)20(17)11-7-5-8-12-20/h6,9-10,13,17-18H,3-5,7-8,11-12,14-15H2,1-2H3,(H2,21,23,24)
InChIKeyPLLGNIDAPWXLAG-UHFFFAOYSA-N
XLogP3.26
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.26
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-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111756411
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-butoxy-2,2-dimethylcyclobutyl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111756794
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111756591
1-(3-ethoxyspiro[3.4]octan-1-yl)-3-ethyl-2-propylguanidine;hydroiodide
CID 111756527
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine
CID 111581035
1-ethyl-3-(4-methylcyclohexyl)-2-(pyridin-2-ylmethyl)guanidine
CID 111256893
1-[[1-(3,4-dimethoxyphenyl)cyclohexyl]methyl]-3-ethyl-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111581034
1-ethyl-3-(2-propylcyclopropyl)-2-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 111547404
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419799
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The IUPAC name of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine (CID 111756760) is 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The canonical SMILES for 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is CCN/C(=N\Cc1ccccn1)NC1CC(OCC)C12CCCCC2.
What is the InChIKey of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
The InChIKey is PLLGNIDAPWXLAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O/c1-3-21-19(23-15-16-10-6-9-13-22-16)24-17-14-18(25-4-2)20(17)11-7-5-8-12-20/h6,9-10,13,17-18H,3-5,7-8,11-12,14-15H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine?
1-(3-ethoxyspiro[3.5]nonan-1-yl)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine has a molecular weight of 344.50 g/mol, XLogP of 3.26, 6 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)-3-ethyl-2-(pyridin-2-ylmethyl)guanidine is sourced from PubChem (CID 111756760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).