1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide

C17H28IN3O — CID 110959406

IUPAC1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)NC1CCCCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-2-18-17(20-16-10-4-3-5-11-16)19-12-14-8-6-7-9-15(14)13-21;/h6-9,16,21H,2-5,10-13H2,1H3,(H2,18,19,20);1H
InChIKeySJZAFWQYOYOHJU-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.18
Rot. Bonds5

About 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide

1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 110959406) has the molecular formula C17H28IN3O and a molecular weight of 417.34 g/mol. Its IUPAC name is 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID110959406
Molecular FormulaC17H28IN3O
Molecular Weight417.34 g/mol
Exact Mass417.13
IUPAC Name1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1CO)NC1CCCCC1.I
InChIInChI=1S/C17H27N3O.HI/c1-2-18-17(20-16-10-4-3-5-11-16)19-12-14-8-6-7-9-15(14)13-21;/h6-9,16,21H,2-5,10-13H2,1H3,(H2,18,19,20);1H
InChIKeySJZAFWQYOYOHJU-UHFFFAOYSA-N
XLogP3.18
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine
CID 111141409
1-cyclopentyl-2-[[2-[(2,6-dimethylmorpholin-4-yl)methyl]phenyl]methyl]-3-ethylguanidine
CID 110990679
1-cyclopentyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110990456
2-[(2-cyclobutyloxyphenyl)methyl]-1-cyclopentyl-3-ethylguanidine
CID 111791028
1-cyclopropyl-3-ethyl-2-[[2-[(2-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine
CID 110989525
1-ethyl-3-(4-hydroxycyclohexyl)-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111189167
1-cyclopropyl-3-ethyl-2-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110988187
1-cyclopropyl-3-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110989312
2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 111174553
1-cyclopropyl-3-ethyl-2-[[2-[[methyl(propan-2-yl)amino]methyl]phenyl]methyl]guanidine
CID 110987658
1-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416408
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[[2-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111142990

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 110959406) is 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1CO)NC1CCCCC1.I.
What is the InChIKey of 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is SJZAFWQYOYOHJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O.HI/c1-2-18-17(20-16-10-4-3-5-11-16)19-12-14-8-6-7-9-15(14)13-21;/h6-9,16,21H,2-5,10-13H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide?
1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 417.34 g/mol, XLogP of 3.18, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-ethyl-2-[[2-(hydroxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 110959406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).