1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide

C18H38IN3O2 — CID 111398372

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)NCCCOC1CCCCC1.I
InChIInChI=1S/C18H37N3O2.HI/c1-4-18(22,5-2)15-21-17(19-6-3)20-13-10-14-23-16-11-8-7-9-12-16;/h16,22H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyJSFQXYVVKPFBFT-UHFFFAOYSA-N
MW455.43 g/mol
LogP3.45
Rot. Bonds10

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide (PubChem CID 111398372) has the molecular formula C18H38IN3O2 and a molecular weight of 455.43 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
PubChem CID111398372
Molecular FormulaC18H38IN3O2
Molecular Weight455.43 g/mol
Exact Mass455.20
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)(CC)CC)NCCCOC1CCCCC1.I
InChIInChI=1S/C18H37N3O2.HI/c1-4-18(22,5-2)15-21-17(19-6-3)20-13-10-14-23-16-11-8-7-9-12-16;/h16,22H,4-15H2,1-3H3,(H2,19,20,21);1H
InChIKeyJSFQXYVVKPFBFT-UHFFFAOYSA-N
XLogP3.45
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.43
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide;hydroiodide
CID 111398236
2-[[(3-cyclohexyloxypropylamino)-(ethylamino)methylidene]amino]-N-ethylacetamide
CID 111398237
1-(3-cyclopentyloxypropyl)-3-ethyl-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180802
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111315617
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420377
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[(1-hydroxycyclobutyl)methyl]guanidine;hydroiodide
CID 111839912
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111397561
1-(3-cyclohexyloxypropyl)-3-ethyl-2-[[1-(hydroxymethyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111965836
2-(3-butoxypropyl)-1-(3-cyclopentyloxypropyl)-3-ethylguanidine
CID 111238739
N-tert-butyl-2-[[(4-cycloheptyloxybutylamino)-(ethylamino)methylidene]amino]acetamide
CID 111767793
tert-butyl N-[2-[[N'-(3-cyclopentyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111884306
2-(3-cyclohexyloxypropyl)-1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]guanidine;hydroiodide
CID 111397307

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide (CID 111398372) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide is CCN/C(=N\CC(O)(CC)CC)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide?
The InChIKey is JSFQXYVVKPFBFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2.HI/c1-4-18(22,5-2)15-21-17(19-6-3)20-13-10-14-23-16-11-8-7-9-12-16;/h16,22H,4-15H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide has a molecular weight of 455.43 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide is sourced from PubChem (CID 111398372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).