1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

C23H35IN4OS — CID 111637183

IUPAC1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C23H34N4OS.HI/c1-2-24-22(25-15-7-9-17-27-16-8-4-12-21(27)28)26-19-23(13-5-3-6-14-23)20-11-10-18-29-20;/h4,8,10-12,16,18H,2-3,5-7,9,13-15,17,19H2,1H3,(H2,24,25,26);1H
InChIKeyKXNGYDMFYSAFQQ-UHFFFAOYSA-N
MW542.53 g/mol
LogP4.77
Rot. Bonds9

About 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111637183) has the molecular formula C23H35IN4OS and a molecular weight of 542.53 g/mol. Its IUPAC name is 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111637183
Molecular FormulaC23H35IN4OS
Molecular Weight542.53 g/mol
Exact Mass542.16
IUPAC Name1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCCCn1ccccc1=O.I
InChIInChI=1S/C23H34N4OS.HI/c1-2-24-22(25-15-7-9-17-27-16-8-4-12-21(27)28)26-19-23(13-5-3-6-14-23)20-11-10-18-29-20;/h4,8,10-12,16,18H,2-3,5-7,9,13-15,17,19H2,1H3,(H2,24,25,26);1H
InChIKeyKXNGYDMFYSAFQQ-UHFFFAOYSA-N
XLogP4.77
TPSA58.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.53
LogP ≤ 54.77
H-Bond Donors ≤ 52
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'}

Analyze 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide with MolForge

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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-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637267
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637114
1-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]-3-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]guanidine
CID 111637218
N-ethyl-2-[[ethylamino-[(1-thiophen-2-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111637219
1-ethyl-2-[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111323502
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111394502
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-(3-phenylpropyl)guanidine;hydroiodide
CID 111199683
1-ethyl-2-[(4-methylphenyl)methyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111244883
1-ethyl-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871
2-(3-ethoxypropyl)-1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine
CID 111224153

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111637183) is 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccs2)CCCCC1)NCCCCn1ccccc1=O.I.
What is the InChIKey of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is KXNGYDMFYSAFQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4OS.HI/c1-2-24-22(25-15-7-9-17-27-16-8-4-12-21(27)28)26-19-23(13-5-3-6-14-23)20-11-10-18-29-20;/h4,8,10-12,16,18H,2-3,5-7,9,13-15,17,19H2,1H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 542.53 g/mol, XLogP of 4.77, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111637183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).