1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

C22H39IN4O3 — CID 111406530

IUPAC1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NCCCOCCOC.I
InChIInChI=1S/C22H38N4O3.HI/c1-4-23-22(24-10-5-13-28-17-16-27-3)25-18-21(26-11-14-29-15-12-26)20-8-6-19(2)7-9-20;/h6-9,21H,4-5,10-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyOTODKWRGNMWUJE-UHFFFAOYSA-N
MW534.48 g/mol
LogP2.59
Rot. Bonds12

About 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide

1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111406530) has the molecular formula C22H39IN4O3 and a molecular weight of 534.48 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
PubChem CID111406530
Molecular FormulaC22H39IN4O3
Molecular Weight534.48 g/mol
Exact Mass534.21
IUPAC Name1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NCCCOCCOC.I
InChIInChI=1S/C22H38N4O3.HI/c1-4-23-22(24-10-5-13-28-17-16-27-3)25-18-21(26-11-14-29-15-12-26)20-8-6-19(2)7-9-20;/h6-9,21H,4-5,10-18H2,1-3H3,(H2,23,24,25);1H
InChIKeyOTODKWRGNMWUJE-UHFFFAOYSA-N
XLogP2.59
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.48
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111311917
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111312319
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111312320
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111653584
1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 110975304
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222889
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 111326006
1-(cyclopropylmethyl)-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111867477
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)guanidine
CID 111312546
1-(3-ethoxypropyl)-3-ethyl-2-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111224130
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473626
1-tert-butyl-3-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110967225

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111406530) is 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)cc1)N1CCOCC1)NCCCOCCOC.I.
What is the InChIKey of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
The InChIKey is OTODKWRGNMWUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H38N4O3.HI/c1-4-23-22(24-10-5-13-28-17-16-27-3)25-18-21(26-11-14-29-15-12-26)20-8-6-19(2)7-9-20;/h6-9,21H,4-5,10-18H2,1-3H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 534.48 g/mol, XLogP of 2.59, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111406530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).