1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

C21H37IN4OS — CID 109438926

IUPAC1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCc2ccc(N(C)C)cc2)C1.I
InChIInChI=1S/C21H36N4OS.HI/c1-5-27(26)20-10-6-9-18(16-20)24-21(22-2)23-15-7-8-17-11-13-19(14-12-17)25(3)4;/h11-14,18,20H,5-10,15-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyWVBOIERGWHZICU-UHFFFAOYSA-N
MW520.53 g/mol
LogP3.55
Rot. Bonds8

About 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide

1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (PubChem CID 109438926) has the molecular formula C21H37IN4OS and a molecular weight of 520.53 g/mol. Its IUPAC name is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
PubChem CID109438926
Molecular FormulaC21H37IN4OS
Molecular Weight520.53 g/mol
Exact Mass520.17
IUPAC Name1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCCCc2ccc(N(C)C)cc2)C1.I
InChIInChI=1S/C21H36N4OS.HI/c1-5-27(26)20-10-6-9-18(16-20)24-21(22-2)23-15-7-8-17-11-13-19(14-12-17)25(3)4;/h11-14,18,20H,5-10,15-16H2,1-4H3,(H2,22,23,24);1H
InChIKeyWVBOIERGWHZICU-UHFFFAOYSA-N
XLogP3.55
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109436976
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439476
2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109439088
methyl 4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]benzoate
CID 109438903
1-[2-(3,5-dichlorophenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440754
1-[2-(3,5-dimethylphenyl)ethyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109438838
N-cyclopropyl-2-[4-[2-[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]phenoxy]acetamide;hydroiodide
CID 109441146
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(2-naphthalen-2-ylethyl)guanidine
CID 109438293
1-(2-benzylsulfinylethyl)-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440042
1-[3-(1,3-benzothiazol-2-yl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109436970
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[4-(pyridin-2-ylamino)butyl]guanidine;hydroiodide
CID 109441190

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide (CID 109438926) is 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCCCc2ccc(N(C)C)cc2)C1.I.
What is the InChIKey of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
The InChIKey is WVBOIERGWHZICU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4OS.HI/c1-5-27(26)20-10-6-9-18(16-20)24-21(22-2)23-15-7-8-17-11-13-19(14-12-17)25(3)4;/h11-14,18,20H,5-10,15-16H2,1-4H3,(H2,22,23,24);1H.
What are the key properties of 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide?
1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide has a molecular weight of 520.53 g/mol, XLogP of 3.55, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(dimethylamino)phenyl]propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109438926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).