1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

C18H37IN4OS — CID 111935886

IUPAC1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N/CC(CC(C)C)N1CCOCC1)NCC.I
InChIInChI=1S/C18H36N4OS.HI/c1-5-12-24-13-7-20-18(19-6-2)21-15-17(14-16(3)4)22-8-10-23-11-9-22;/h5,16-17H,1,6-15H2,2-4H3,(H2,19,20,21);1H
InChIKeyMTHRXYQBHZVFOG-UHFFFAOYSA-N
MW484.49 g/mol
LogP2.83
Rot. Bonds11

About 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide

1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111935886) has the molecular formula C18H37IN4OS and a molecular weight of 484.49 g/mol. Its IUPAC name is 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111935886
Molecular FormulaC18H37IN4OS
Molecular Weight484.49 g/mol
Exact Mass484.17
IUPAC Name1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N/CC(CC(C)C)N1CCOCC1)NCC.I
InChIInChI=1S/C18H36N4OS.HI/c1-5-12-24-13-7-20-18(19-6-2)21-15-17(14-16(3)4)22-8-10-23-11-9-22;/h5,16-17H,1,6-15H2,2-4H3,(H2,19,20,21);1H
InChIKeyMTHRXYQBHZVFOG-UHFFFAOYSA-N
XLogP2.83
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
CID 111188064
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-sulfamoylethyl)guanidine;hydroiodide
CID 111935782
1-ethyl-3-(3-methylbutan-2-yl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111002772
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-prop-2-ynylguanidine
CID 111848569
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
CID 111935040
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667553
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-prop-2-enylsulfanylethyl)guanidine
CID 111315202
1-ethyl-3-(3-hydroxy-3-phenylpropyl)-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine;hydroiodide
CID 111665395
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111935158
1-ethyl-2-(4-methyl-2-pyrrolidin-1-ylpentyl)-3-prop-2-enylguanidine
CID 110982979
1-ethyl-3-[2-[2-methoxyethyl(methyl)amino]ethyl]-2-(4-methyl-2-morpholin-4-ylpentyl)guanidine
CID 111935563
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111136538

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111935886) is 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N/CC(CC(C)C)N1CCOCC1)NCC.I.
What is the InChIKey of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is MTHRXYQBHZVFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4OS.HI/c1-5-12-24-13-7-20-18(19-6-2)21-15-17(14-16(3)4)22-8-10-23-11-9-22;/h5,16-17H,1,6-15H2,2-4H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide has a molecular weight of 484.49 g/mol, XLogP of 2.83, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111935886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).