1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C15H30F3IN4O2 — CID 110971736

IUPAC1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-2-19-14(21-6-4-10-24-13-15(16,17)18)20-5-3-7-22-8-11-23-12-9-22;/h2-13H2,1H3,(H2,19,20,21);1H
InChIKeyPOBQRLKXHPKTNL-UHFFFAOYSA-N
MW482.33 g/mol
LogP1.85
Rot. Bonds10

About 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 110971736) has the molecular formula C15H30F3IN4O2 and a molecular weight of 482.33 g/mol. Its IUPAC name is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID110971736
Molecular FormulaC15H30F3IN4O2
Molecular Weight482.33 g/mol
Exact Mass482.14
IUPAC Name1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1.I
InChIInChI=1S/C15H29F3N4O2.HI/c1-2-19-14(21-6-4-10-24-13-15(16,17)18)20-5-3-7-22-8-11-23-12-9-22;/h2-13H2,1H3,(H2,19,20,21);1H
InChIKeyPOBQRLKXHPKTNL-UHFFFAOYSA-N
XLogP1.85
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.33
LogP ≤ 51.85
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 110971736) is 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is POBQRLKXHPKTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29F3N4O2.HI/c1-2-19-14(21-6-4-10-24-13-15(16,17)18)20-5-3-7-22-8-11-23-12-9-22;/h2-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 482.33 g/mol, XLogP of 1.85, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110971736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).