1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C23H35IN4O3S — CID 111997076

IUPAC1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCC(O)c1cccc(OC)c1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-4-24-23(26-16-21(28)18-6-5-7-19(14-18)29-3)25-15-20(22-9-8-17(2)31-22)27-10-12-30-13-11-27;/h5-9,14,20-21,28H,4,10-13,15-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyHLBWXOPZCIJBJV-UHFFFAOYSA-N
MW574.53 g/mol
LogP3.35
Rot. Bonds9

About 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111997076) has the molecular formula C23H35IN4O3S and a molecular weight of 574.53 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111997076
Molecular FormulaC23H35IN4O3S
Molecular Weight574.53 g/mol
Exact Mass574.15
IUPAC Name1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCC(O)c1cccc(OC)c1.I
InChIInChI=1S/C23H34N4O3S.HI/c1-4-24-23(26-16-21(28)18-6-5-7-19(14-18)29-3)25-15-20(22-9-8-17(2)31-22)27-10-12-30-13-11-27;/h5-9,14,20-21,28H,4,10-13,15-16H2,1-3H3,(H2,24,25,26);1H
InChIKeyHLBWXOPZCIJBJV-UHFFFAOYSA-N
XLogP3.35
TPSA78.35 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.53
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine
CID 111998721
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111765803
1-ethyl-3-[2-(2-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966324
1-ethyl-3-[2-hydroxy-2-(3-propan-2-yloxyphenyl)ethyl]-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 109491169
1-butyl-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111966077
1-ethyl-3-[2-(4-fluorophenyl)-2-hydroxyethyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111346942
1-[2-(3,5-dimethoxyphenyl)-2-hydroxyethyl]-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111998747
1,3-diethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 110924791
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966480
1-ethyl-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111187745
1-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111966056
1-cyclohexyl-3-ethyl-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine
CID 111965913

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111997076) is 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)s1)N1CCOCC1)NCC(O)c1cccc(OC)c1.I.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is HLBWXOPZCIJBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O3S.HI/c1-4-24-23(26-16-21(28)18-6-5-7-19(14-18)29-3)25-15-20(22-9-8-17(2)31-22)27-10-12-30-13-11-27;/h5-9,14,20-21,28H,4,10-13,15-16H2,1-3H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 574.53 g/mol, XLogP of 3.35, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-2-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111997076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).