1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

C22H38IN5OS — CID 111637231

IUPAC1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C22H37N5OS.HI/c1-3-23-21(24-11-12-26-13-15-27(16-14-26)19(2)28)25-18-22(9-5-4-6-10-22)20-8-7-17-29-20;/h7-8,17H,3-6,9-16,18H2,1-2H3,(H2,23,24,25);1H
InChIKeyVPASISLTZRCFEV-UHFFFAOYSA-N
MW547.55 g/mol
LogP3.29
Rot. Bonds7

About 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide

1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111637231) has the molecular formula C22H38IN5OS and a molecular weight of 547.55 g/mol. Its IUPAC name is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
PubChem CID111637231
Molecular FormulaC22H38IN5OS
Molecular Weight547.55 g/mol
Exact Mass547.18
IUPAC Name1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccs2)CCCCC1)NCCN1CCN(C(C)=O)CC1.I
InChIInChI=1S/C22H37N5OS.HI/c1-3-23-21(24-11-12-26-13-15-27(16-14-26)19(2)28)25-18-22(9-5-4-6-10-22)20-8-7-17-29-20;/h7-8,17H,3-6,9-16,18H2,1-2H3,(H2,23,24,25);1H
InChIKeyVPASISLTZRCFEV-UHFFFAOYSA-N
XLogP3.29
TPSA59.97 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637267
1-ethyl-3-[4-(2-oxo-1-pyridinyl)butyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637183
N-[2-[[N-ethyl-N'-[(1-thiophen-2-ylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]cyclopropanecarboxamide;hydroiodide
CID 111637285
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine
CID 111637114
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-[[1-(3-chlorophenyl)cyclopropyl]methyl]-3-ethylguanidine
CID 111639980
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109420474
N-ethyl-2-[[ethylamino-[(1-thiophen-2-ylcyclohexyl)methylamino]methylidene]amino]acetamide;hydroiodide
CID 111637219
1-[2-(4-acetylpiperazin-1-yl)ethyl]-2-benzyl-3-ethylguanidine;hydroiodide
CID 110952597
2-methyl-1-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-3-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide
CID 111637401
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-3-[4-(4-ethylpiperazin-1-yl)butyl]-2-[(1-phenylcyclopentyl)methyl]guanidine;hydroiodide
CID 111852871
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(2-methylphenyl)methyl]guanidine
CID 111358982

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111637231) is 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccs2)CCCCC1)NCCN1CCN(C(C)=O)CC1.I.
What is the InChIKey of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
The InChIKey is VPASISLTZRCFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS.HI/c1-3-23-21(24-11-12-26-13-15-27(16-14-26)19(2)28)25-18-22(9-5-4-6-10-22)20-8-7-17-29-20;/h7-8,17H,3-6,9-16,18H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide?
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 547.55 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-ethyl-2-[(1-thiophen-2-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111637231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).