1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide

C20H34IN3O2S — CID 109437578

IUPAC1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)c1.I
InChIInChI=1S/C20H33N3O2S.HI/c1-4-12-25-18-10-6-8-16(13-18)15-22-20(21-3)23-17-9-7-11-19(14-17)26(24)5-2;/h6,8,10,13,17,19H,4-5,7,9,11-12,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeySVAMPOKNPSCFNM-UHFFFAOYSA-N
MW507.48 g/mol
LogP3.84
Rot. Bonds8

About 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 109437578) has the molecular formula C20H34IN3O2S and a molecular weight of 507.48 g/mol. Its IUPAC name is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID109437578
Molecular FormulaC20H34IN3O2S
Molecular Weight507.48 g/mol
Exact Mass507.14
IUPAC Name1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide
SMILESCCCOc1cccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)c1.I
InChIInChI=1S/C20H33N3O2S.HI/c1-4-12-25-18-10-6-8-16(13-18)15-22-20(21-3)23-17-9-7-11-19(14-17)26(24)5-2;/h6,8,10,13,17,19H,4-5,7,9,11-12,14-15H2,1-3H3,(H2,21,22,23);1H
InChIKeySVAMPOKNPSCFNM-UHFFFAOYSA-N
XLogP3.84
TPSA62.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.48
LogP ≤ 53.84
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

N-cyclopropyl-2-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 109438365
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]butanamide;hydroiodide
CID 109438384
3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]-N-propylbenzamide
CID 109440751
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 109441134
1-(3-ethylsulfinylcyclohexyl)-3-[2-(3-fluorophenoxy)ethyl]-2-methylguanidine
CID 109437045
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 109438394
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclopentanecarboxamide;hydroiodide
CID 109437546
N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 109436847
2-(dimethylamino)-N-[3-[[[N-(3-ethylsulfinylcyclohexyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109439054
1-[(2-ethylphenyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine
CID 109437467
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine
CID 109438441
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-(naphthalen-1-ylmethyl)guanidine
CID 109439445

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide (CID 109437578) is 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide is CCCOc1cccc(CN/C(=N\C)NC2CCCC(S(=O)CC)C2)c1.I.
What is the InChIKey of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is SVAMPOKNPSCFNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2S.HI/c1-4-12-25-18-10-6-8-16(13-18)15-22-20(21-3)23-17-9-7-11-19(14-17)26(24)5-2;/h6,8,10,13,17,19H,4-5,7,9,11-12,14-15H2,1-3H3,(H2,21,22,23);1H.
What are the key properties of 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide?
1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 507.48 g/mol, XLogP of 3.84, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[(3-propoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 109437578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).