1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

C24H35IN4O2S — CID 109438782

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C24H34N4O2S.HI/c1-3-25-24(28-20-11-8-13-23(16-20)31(29)4-2)27-17-19-9-7-12-22(15-19)30-18-21-10-5-6-14-26-21;/h5-7,9-10,12,14-15,20,23H,3-4,8,11,13,16-18H2,1-2H3,(H2,25,27,28);1H
InChIKeyMUIPPXFQNPKNBK-UHFFFAOYSA-N
MW570.54 g/mol
LogP4.41
Rot. Bonds9

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 109438782) has the molecular formula C24H35IN4O2S and a molecular weight of 570.54 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
PubChem CID109438782
Molecular FormulaC24H35IN4O2S
Molecular Weight570.54 g/mol
Exact Mass570.15
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NC1CCCC(S(=O)CC)C1.I
InChIInChI=1S/C24H34N4O2S.HI/c1-3-25-24(28-20-11-8-13-23(16-20)31(29)4-2)27-17-19-9-7-12-22(15-19)30-18-21-10-5-6-14-26-21;/h5-7,9-10,12,14-15,20,23H,3-4,8,11,13,16-18H2,1-2H3,(H2,25,27,28);1H
InChIKeyMUIPPXFQNPKNBK-UHFFFAOYSA-N
XLogP4.41
TPSA75.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.41
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-cyclohexyl-3-ethyl-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110956861
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-hydroxyphenyl)methyl]guanidine
CID 109438577
2-[[3-(dimethylamino)phenyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439786
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109438570
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-methoxy-4-pyridinyl)methyl]guanidine
CID 109439803
1-cyclopentyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110989574
2-[(3-ethoxy-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109439190
2-[(3-bromo-4-methoxyphenyl)methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438670
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine;hydroiodide
CID 109439950
1-cyclopropyl-3-ethyl-2-[[4-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide
CID 110987663
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 109441440
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[(3-methoxy-5-methylphenyl)methyl]guanidine;hydroiodide
CID 109439098

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide (CID 109438782) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OCc2ccccn2)c1)NC1CCCC(S(=O)CC)C1.I.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is MUIPPXFQNPKNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S.HI/c1-3-25-24(28-20-11-8-13-23(16-20)31(29)4-2)27-17-19-9-7-12-22(15-19)30-18-21-10-5-6-14-26-21;/h5-7,9-10,12,14-15,20,23H,3-4,8,11,13,16-18H2,1-2H3,(H2,25,27,28);1H.
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 570.54 g/mol, XLogP of 4.41, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[3-(pyridin-2-ylmethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 109438782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).