1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

C18H33IN4OS — CID 109419447

IUPAC1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCC(C)CC1.I
InChIInChI=1S/C18H32N4OS.HI/c1-4-19-17(20-9-12-22-10-7-15(2)8-11-22)21-14-18(3,23)16-6-5-13-24-16;/h5-6,13,15,23H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyGJCHIZBWALMQSF-UHFFFAOYSA-N
MW480.46 g/mol
LogP2.86
Rot. Bonds7

About 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 109419447) has the molecular formula C18H33IN4OS and a molecular weight of 480.46 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
PubChem CID109419447
Molecular FormulaC18H33IN4OS
Molecular Weight480.46 g/mol
Exact Mass480.14
IUPAC Name1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCC(C)CC1.I
InChIInChI=1S/C18H32N4OS.HI/c1-4-19-17(20-9-12-22-10-7-15(2)8-11-22)21-14-18(3,23)16-6-5-13-24-16;/h5-6,13,15,23H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H
InChIKeyGJCHIZBWALMQSF-UHFFFAOYSA-N
XLogP2.86
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.46
LogP ≤ 52.86
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

1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(3-methylpiperidin-1-yl)ethyl]guanidine
CID 109419970
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474
1-ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257259
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419309
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 109420091
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-(2-pyrazol-1-ylethyl)guanidine
CID 109420092
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine
CID 111664583
1-(4,4-dimethylpentyl)-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420541
1-[2-[cyclohexyl(methyl)amino]ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109419155
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-(2-phenylethyl)guanidine;hydroiodide
CID 109420187
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109418972

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide (CID 109419447) is 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cccs1)NCCN1CCC(C)CC1.I.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
The InChIKey is GJCHIZBWALMQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4OS.HI/c1-4-19-17(20-9-12-22-10-7-15(2)8-11-22)21-14-18(3,23)16-6-5-13-24-16;/h5-6,13,15,23H,4,7-12,14H2,1-3H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 480.46 g/mol, XLogP of 2.86, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)-3-[2-(4-methylpiperidin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109419447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).