1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

C21H35IN4OS — CID 111637267

IUPAC1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCC(=O)N1CCCC1.I
InChIInChI=1S/C21H34N4OS.HI/c1-2-22-20(23-13-10-19(26)25-14-6-7-15-25)24-17-21(11-4-3-5-12-21)18-9-8-16-27-18;/h8-9,16H,2-7,10-15,17H2,1H3,(H2,22,23,24);1H
InChIKeyVJCLZXIJNPRXMH-UHFFFAOYSA-N
MW518.51 g/mol
LogP4.14
Rot. Bonds7

About 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111637267) has the molecular formula C21H35IN4OS and a molecular weight of 518.51 g/mol. Its IUPAC name is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111637267
Molecular FormulaC21H35IN4OS
Molecular Weight518.51 g/mol
Exact Mass518.16
IUPAC Name1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCC(=O)N1CCCC1.I
InChIInChI=1S/C21H34N4OS.HI/c1-2-22-20(23-13-10-19(26)25-14-6-7-15-25)24-17-21(11-4-3-5-12-21)18-9-8-16-27-18;/h8-9,16H,2-7,10-15,17H2,1H3,(H2,22,23,24);1H
InChIKeyVJCLZXIJNPRXMH-UHFFFAOYSA-N
XLogP4.14
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637231
N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111637285
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637183
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637114
2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111640061
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-piperidin-1-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111292624
N-ethyl-2-[[ethylamino-[(1-thiophen-2-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111637219
1-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111637218
1-ethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine
CID 111284517
1-ethyl-2-[(2-methylphenyl)methyl]-3-(3-oxo-3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
CID 111359007
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111326583
N-[3-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]propyl]thiophene-2-carboxamide;hydroiodide
CID 111928752

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111637267) is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccs2)CCCCC1)NCCC(=O)N1CCCC1.I.
What is the InChIKey of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is VJCLZXIJNPRXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4OS.HI/c1-2-22-20(23-13-10-19(26)25-14-6-7-15-25)24-17-21(11-4-3-5-12-21)18-9-8-16-27-18;/h8-9,16H,2-7,10-15,17H2,1H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 518.51 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111637267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).