2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide

C21H43IN4OS — CID 111716285

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC1(N2CCSCC2)CCCC1.I
InChIInChI=1S/C21H42N4OS.HI/c1-4-20(5-2,11-14-26)17-23-19(22-6-3)24-18-21(9-7-8-10-21)25-12-15-27-16-13-25;/h26H,4-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyFPPOOOJJAHWSQX-UHFFFAOYSA-N
MW526.57 g/mol
LogP3.71
Rot. Bonds10

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111716285) has the molecular formula C21H43IN4OS and a molecular weight of 526.57 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
PubChem CID111716285
Molecular FormulaC21H43IN4OS
Molecular Weight526.57 g/mol
Exact Mass526.22
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCC1(N2CCSCC2)CCCC1.I
InChIInChI=1S/C21H42N4OS.HI/c1-4-20(5-2,11-14-26)17-23-19(22-6-3)24-18-21(9-7-8-10-21)25-12-15-27-16-13-25;/h26H,4-18H2,1-3H3,(H2,22,23,24);1H
InChIKeyFPPOOOJJAHWSQX-UHFFFAOYSA-N
XLogP3.71
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111593999
1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111939351
1-ethyl-3-propyl-2-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111228595
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-(2-methyl-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111715863
2-methyl-1-propyl-3-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111829013
1-butyl-2-methyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine
CID 111152258
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
CID 111716463
1-ethyl-3-(2-methoxyethyl)-2-[(1-thiomorpholin-4-ylcyclohexyl)methyl]guanidine
CID 111825960
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2-methylpiperidin-1-yl)propyl]guanidine
CID 111716290
1-ethyl-3-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111497660
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111656715
N-[2-[[N-ethyl-N'-[(1-thiomorpholin-4-ylcyclopentyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide
CID 111927221

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide (CID 111716285) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCC1(N2CCSCC2)CCCC1.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
The InChIKey is FPPOOOJJAHWSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H42N4OS.HI/c1-4-20(5-2,11-14-26)17-23-19(22-6-3)24-18-21(9-7-8-10-21)25-12-15-27-16-13-25;/h26H,4-18H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 526.57 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[(1-thiomorpholin-4-ylcyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111716285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).