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

C18H37IN4OS — CID 111936904

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

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

1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (PubChem CID 111936904) has the molecular formula C18H37IN4OS and a molecular weight of 484.49 g/mol. Its IUPAC name is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
PubChem CID111936904
Molecular FormulaC18H37IN4OS
Molecular Weight484.49 g/mol
Exact Mass484.17
IUPAC Name1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
SMILESC=CCSCCN/C(=N\C)NCC(C(CC)CC)N1CCOCC1.I
InChIInChI=1S/C18H36N4OS.HI/c1-5-13-24-14-8-20-18(19-4)21-15-17(16(6-2)7-3)22-9-11-23-12-10-22;/h5,16-17H,1,6-15H2,2-4H3,(H2,19,20,21);1H
InChIKeyBJTDCEWVYLXLBW-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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-propylguanidine
CID 111228651
1-[2-[ethyl(methyl)amino]ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 111936296
1-[2-(4-acetylpiperazin-1-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936253
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111936630
1-[4-(diethylamino)butyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 111936251
3-[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111936273
1-(3-ethyl-2-pyrrolidin-1-ylpentyl)-2-methyl-3-(2-methylsulfanylethyl)guanidine;hydroiodide
CID 111344772
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine;hydroiodide
CID 109396385
1-ethyl-2-(4-methyl-2-morpholin-4-ylpentyl)-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111935886
2-methyl-1-(3-methyl-2-morpholin-4-ylbutyl)-3-propylguanidine
CID 111228645
1-benzyl-3-(3-ethyl-2-morpholin-4-ylpentyl)-2-methylguanidine
CID 110954798
1-butyl-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide
CID 111151269

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The IUPAC name of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide (CID 111936904) is 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is C=CCSCCN/C(=N\C)NCC(C(CC)CC)N1CCOCC1.I.
What is the InChIKey of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
The InChIKey is BJTDCEWVYLXLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N4OS.HI/c1-5-13-24-14-8-20-18(19-4)21-15-17(16(6-2)7-3)22-9-11-23-12-10-22;/h5,16-17H,1,6-15H2,2-4H3,(H2,19,20,21);1H.
What are the key properties of 1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide?
1-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-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-(3-ethyl-2-morpholin-4-ylpentyl)-2-methyl-3-(2-prop-2-enylsulfanylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111936904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).