1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

C20H34IN3O4S — CID 109439072

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OC)c(OC)c2OC)C1.I
InChIInChI=1S/C20H33N3O4S.HI/c1-6-28(24)16-9-7-8-15(12-16)23-20(21-2)22-13-14-10-11-17(25-3)19(27-5)18(14)26-4;/h10-11,15-16H,6-9,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyAZZXCNSXLCJBHZ-UHFFFAOYSA-N
MW539.48 g/mol
LogP3.08
Rot. Bonds8

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 109439072) has the molecular formula C20H34IN3O4S and a molecular weight of 539.48 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID109439072
Molecular FormulaC20H34IN3O4S
Molecular Weight539.48 g/mol
Exact Mass539.13
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OC)c(OC)c2OC)C1.I
InChIInChI=1S/C20H33N3O4S.HI/c1-6-28(24)16-9-7-8-15(12-16)23-20(21-2)22-13-14-10-11-17(25-3)19(27-5)18(14)26-4;/h10-11,15-16H,6-9,12-13H2,1-5H3,(H2,21,22,23);1H
InChIKeyAZZXCNSXLCJBHZ-UHFFFAOYSA-N
XLogP3.08
TPSA81.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Launch Full Analysis

Related Compounds

1-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109437492
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445
1-(3-ethylsulfinylcyclohexyl)-3-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109440692
1-[(2,4-dimethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109441280
1-[(2,5-difluorophenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439503
1-(3-ethylsulfinylcyclohexyl)-3-[(6-methoxy-2-pyridinyl)methyl]-2-methylguanidine;hydroiodide
CID 109437024
methyl 4-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-2-methoxybenzoate
CID 109441051
1-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109439541
1-[(5-bromothiophen-2-yl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439562
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109439476
1-(3-ethylsulfinylcyclohexyl)-3-[3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-2-methylguanidine;hydroiodide
CID 109438280

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 109439072) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is CCS(=O)C1CCCC(N/C(=N/C)NCc2ccc(OC)c(OC)c2OC)C1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is AZZXCNSXLCJBHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O4S.HI/c1-6-28(24)16-9-7-8-15(12-16)23-20(21-2)22-13-14-10-11-17(25-3)19(27-5)18(14)26-4;/h10-11,15-16H,6-9,12-13H2,1-5H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 539.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(2,3,4-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109439072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).