1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

C20H32F3IN4O2 — CID 110975304

IUPAC1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(C(F)(F)F)cc1)N1CCOCC1)NCCCOC.I
InChIInChI=1S/C20H31F3N4O2.HI/c1-3-24-19(25-9-4-12-28-2)26-15-18(27-10-13-29-14-11-27)16-5-7-17(8-6-16)20(21,22)23;/h5-8,18H,3-4,9-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyOYQOQKRRKXZWKX-UHFFFAOYSA-N
MW544.40 g/mol
LogP3.29
Rot. Bonds9

About 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide

1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (PubChem CID 110975304) has the molecular formula C20H32F3IN4O2 and a molecular weight of 544.40 g/mol. Its IUPAC name is 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
PubChem CID110975304
Molecular FormulaC20H32F3IN4O2
Molecular Weight544.40 g/mol
Exact Mass544.15
IUPAC Name1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(c1ccc(C(F)(F)F)cc1)N1CCOCC1)NCCCOC.I
InChIInChI=1S/C20H31F3N4O2.HI/c1-3-24-19(25-9-4-12-28-2)26-15-18(27-10-13-29-14-11-27)16-5-7-17(8-6-16)20(21,22)23;/h5-8,18H,3-4,9-15H2,1-2H3,(H2,24,25,26);1H
InChIKeyOYQOQKRRKXZWKX-UHFFFAOYSA-N
XLogP3.29
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.40
LogP ≤ 53.29
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'}

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Related Compounds

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)guanidine
CID 111312546
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111311917
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-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111312319
1-ethyl-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]-3-prop-2-enylguanidine
CID 110981737
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[4-(2-methoxyethoxy)butyl]guanidine
CID 111312320
1-ethyl-2-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778609
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473626
1-[3-(2-methoxyethoxy)propyl]-2-methyl-3-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111406056
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111312021
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]guanidine
CID 111653584
2-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222889

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide (CID 110975304) is 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C(F)(F)F)cc1)N1CCOCC1)NCCCOC.I.
What is the InChIKey of 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
The InChIKey is OYQOQKRRKXZWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31F3N4O2.HI/c1-3-24-19(25-9-4-12-28-2)26-15-18(27-10-13-29-14-11-27)16-5-7-17(8-6-16)20(21,22)23;/h5-8,18H,3-4,9-15H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide?
1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide has a molecular weight of 544.40 g/mol, XLogP of 3.29, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-methoxypropyl)-2-[2-morpholin-4-yl-2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 110975304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).