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

C22H38FIN4O3 — CID 111312319

IUPAC1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCCCOCCOC.I
InChIInChI=1S/C22H37FN4O3.HI/c1-3-24-22(25-10-4-5-13-29-17-16-28-2)26-18-21(27-11-14-30-15-12-27)19-6-8-20(23)9-7-19;/h6-9,21H,3-5,10-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyOIFHDKKWDSOBGH-UHFFFAOYSA-N
MW552.47 g/mol
LogP2.82
Rot. Bonds13

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

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (PubChem CID 111312319) has the molecular formula C22H38FIN4O3 and a molecular weight of 552.47 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
PubChem CID111312319
Molecular FormulaC22H38FIN4O3
Molecular Weight552.47 g/mol
Exact Mass552.20
IUPAC Name1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCCCOCCOC.I
InChIInChI=1S/C22H37FN4O3.HI/c1-3-24-22(25-10-4-5-13-29-17-16-28-2)26-18-21(27-11-14-30-15-12-27)19-6-8-20(23)9-7-19;/h6-9,21H,3-5,10-18H2,1-2H3,(H2,24,25,26);1H
InChIKeyOIFHDKKWDSOBGH-UHFFFAOYSA-N
XLogP2.82
TPSA67.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.47
LogP ≤ 52.82
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-[4-(2-methoxyethoxy)butyl]guanidine
CID 111312320
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-(5-methoxypentyl)guanidine
CID 111312546
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111406530
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111312021
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111312025
1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 110975304
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(4-hydroxypiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111311983
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(3-methylbutyl)guanidine
CID 110978529
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236201
1-ethyl-2-(3-ethyl-2-morpholin-4-ylpentyl)-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111936530
1-ethyl-3-[3-(ethylsulfonylamino)propyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111311656

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide (CID 111312319) is 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(F)cc1)N1CCOCC1)NCCCCOCCOC.I.
What is the InChIKey of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
The InChIKey is OIFHDKKWDSOBGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37FN4O3.HI/c1-3-24-22(25-10-4-5-13-29-17-16-28-2)26-18-21(27-11-14-30-15-12-27)19-6-8-20(23)9-7-19;/h6-9,21H,3-5,10-18H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide?
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide has a molecular weight of 552.47 g/mol, XLogP of 2.82, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111312319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).