1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C17H29IN4O2S — CID 109419333

IUPAC1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-3-18-16(19-12-15(22)21-9-5-4-6-10-21)20-13-17(2,23)14-8-7-11-24-14;/h7-8,11,23H,3-6,9-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyKZPMTFSKZGYIAR-UHFFFAOYSA-N
MW480.42 g/mol
LogP2.14
Rot. Bonds6

About 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 109419333) has the molecular formula C17H29IN4O2S and a molecular weight of 480.42 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID109419333
Molecular FormulaC17H29IN4O2S
Molecular Weight480.42 g/mol
Exact Mass480.11
IUPAC Name1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(=O)N1CCCCC1)NCC(C)(O)c1cccs1.I
InChIInChI=1S/C17H28N4O2S.HI/c1-3-18-16(19-12-15(22)21-9-5-4-6-10-21)20-13-17(2,23)14-8-7-11-24-14;/h7-8,11,23H,3-6,9-10,12-13H2,1-2H3,(H2,18,19,20);1H
InChIKeyKZPMTFSKZGYIAR-UHFFFAOYSA-N
XLogP2.14
TPSA76.96 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.42
LogP ≤ 52.14
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-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]guanidine;hydroiodide
CID 109420449
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CID 111654285
1-ethyl-3-[2-(furan-2-yl)-2-hydroxypropyl]-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111671829
N-cyclohexyl-2-[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]acetamide
CID 109420200
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-ethyl-3-(2-methyl-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 111582515
N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111928752
2-[[ethylamino-[(2-hydroxy-2-thiophen-2-ylpropyl)amino]methylidene]amino]-N-[(4-methoxyphenyl)methyl]acetamide;hydroiodide
CID 109419731
2-[(2-chlorophenyl)methyl]-1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine;hydroiodide
CID 109420635
1-(2,2-dimethyl-3-phenylpropyl)-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111619110
1-[2-(4-bromophenyl)-2-methylpropyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111928872
1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111929192
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]guanidine
CID 109420340

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 109419333) is 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(=O)N1CCCCC1)NCC(C)(O)c1cccs1.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is KZPMTFSKZGYIAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O2S.HI/c1-3-18-16(19-12-15(22)21-9-5-4-6-10-21)20-13-17(2,23)14-8-7-11-24-14;/h7-8,11,23H,3-6,9-10,12-13H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 480.42 g/mol, XLogP of 2.14, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxy-2-thiophen-2-ylpropyl)-2-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 109419333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).