2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide

C20H39IN4O — CID 119155262

IUPAC2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)C1CCCCC1)NC1CC2CCCC(C1)N2C.I
InChIInChI=1S/C20H38N4O.HI/c1-3-21-20(22-14-19(25)15-8-5-4-6-9-15)23-16-12-17-10-7-11-18(13-16)24(17)2;/h15-19,25H,3-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyVXOSNWYKYPXERH-UHFFFAOYSA-N
MW478.46 g/mol
LogP3.12
Rot. Bonds5

About 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide

2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide (PubChem CID 119155262) has the molecular formula C20H39IN4O and a molecular weight of 478.46 g/mol. Its IUPAC name is 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
PubChem CID119155262
Molecular FormulaC20H39IN4O
Molecular Weight478.46 g/mol
Exact Mass478.22
IUPAC Name2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)C1CCCCC1)NC1CC2CCCC(C1)N2C.I
InChIInChI=1S/C20H38N4O.HI/c1-3-21-20(22-14-19(25)15-8-5-4-6-9-15)23-16-12-17-10-7-11-18(13-16)24(17)2;/h15-19,25H,3-14H2,1-2H3,(H2,21,22,23);1H
InChIKeyVXOSNWYKYPXERH-UHFFFAOYSA-N
XLogP3.12
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.46
LogP ≤ 53.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(2-methylcyclopropyl)guanidine
CID 119155537
2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(1-methyl-6-oxopiperidin-3-yl)guanidine;hydroiodide
CID 119155210
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-(thian-4-ylmethyl)guanidine;hydroiodide
CID 119158744
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111920186
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine;hydroiodide
CID 111996122
1-cyclohexyl-3-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]guanidine;hydroiodide
CID 111546712
1-cyclohexyl-3-ethyl-2-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 110959024
1-(1-cyclopentylpiperidin-4-yl)-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111990566
1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)-2-[4,4,4-trifluoro-3-hydroxy-3-(1-methylimidazol-2-yl)butyl]guanidine
CID 111997011
1-cyclohexyl-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110959191
1-cyclopropyl-3-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)guanidine;hydroiodide
CID 110989396
ethyl 4-[[N'-[2-cyclohexyl-2-(dimethylamino)ethyl]-N-ethylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111327651

Frequently Asked Questions

What is the IUPAC name of 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The IUPAC name of 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide (CID 119155262) is 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide.
What is the SMILES notation for 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The canonical SMILES for 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide is CCN/C(=N\CC(O)C1CCCCC1)NC1CC2CCCC(C1)N2C.I.
What is the InChIKey of 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
The InChIKey is VXOSNWYKYPXERH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O.HI/c1-3-21-20(22-14-19(25)15-8-5-4-6-9-15)23-16-12-17-10-7-11-18(13-16)24(17)2;/h15-19,25H,3-14H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide?
2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide has a molecular weight of 478.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-cyclohexyl-2-hydroxyethyl)-1-ethyl-3-(9-methyl-9-azabicyclo[3.3.1]nonan-3-yl)guanidine;hydroiodide is sourced from PubChem (CID 119155262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).