1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

C19H34IN3O2S — CID 109420377

IUPAC1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCOC1CCCCC1.I
InChIInChI=1S/C19H33N3O2S.HI/c1-3-20-18(22-15-19(2,23)17-11-7-14-25-17)21-12-8-13-24-16-9-5-4-6-10-16;/h7,11,14,16,23H,3-6,8-10,12-13,15H2,1-2H3,(H2,20,21,22);1H
InChIKeyUYVRBCUNALZSCD-UHFFFAOYSA-N
MW495.47 g/mol
LogP3.87
Rot. Bonds9

About 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide

1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (PubChem CID 109420377) has the molecular formula C19H34IN3O2S and a molecular weight of 495.47 g/mol. Its IUPAC name is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
PubChem CID109420377
Molecular FormulaC19H34IN3O2S
Molecular Weight495.47 g/mol
Exact Mass495.14
IUPAC Name1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCCOC1CCCCC1.I
InChIInChI=1S/C19H33N3O2S.HI/c1-3-20-18(22-15-19(2,23)17-11-7-14-25-17)21-12-8-13-24-16-9-5-4-6-10-16;/h7,11,14,16,23H,3-6,8-10,12-13,15H2,1-2H3,(H2,20,21,22);1H
InChIKeyUYVRBCUNALZSCD-UHFFFAOYSA-N
XLogP3.87
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419155
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419156
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-[3-(3,5-dimethoxyphenoxy)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109418915
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 109420628
1-ethyl-3-(3-fluoropropyl)-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419502
1-[7-(dimethylamino)heptyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420228
1-(2-ethoxyethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418706
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-ethyl-2-hydroxybutyl)guanidine;hydroiodide
CID 111398372
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-methylpiperidin-1-yl)butyl]guanidine
CID 109420466
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[4-(2-phenylethoxy)butyl]guanidine
CID 109419646
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[3-(3-methoxyphenoxy)propyl]guanidine
CID 109420536

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide (CID 109420377) is 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCCOC1CCCCC1.I.
What is the InChIKey of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
The InChIKey is UYVRBCUNALZSCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O2S.HI/c1-3-20-18(22-15-19(2,23)17-11-7-14-25-17)21-12-8-13-24-16-9-5-4-6-10-16;/h7,11,14,16,23H,3-6,8-10,12-13,15H2,1-2H3,(H2,20,21,22);1H.
What are the key properties of 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide?
1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide has a molecular weight of 495.47 g/mol, XLogP of 3.87, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyclohexyloxypropyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109420377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).