1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H26F3IN4O — CID 111778314

IUPAC1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4O.HI/c1-3-17-12(18-5-4-13(14,15)16)19-10-11(2)20-6-8-21-9-7-20;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyODIXSLQNNWSHIX-UHFFFAOYSA-N
MW438.28 g/mol
LogP1.83
Rot. Bonds6

About 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111778314) has the molecular formula C13H26F3IN4O and a molecular weight of 438.28 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111778314
Molecular FormulaC13H26F3IN4O
Molecular Weight438.28 g/mol
Exact Mass438.11
IUPAC Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCC(F)(F)F.I
InChIInChI=1S/C13H25F3N4O.HI/c1-3-17-12(18-5-4-13(14,15)16)19-10-11(2)20-6-8-21-9-7-20;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H
InChIKeyODIXSLQNNWSHIX-UHFFFAOYSA-N
XLogP1.83
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111778314) is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is ODIXSLQNNWSHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O.HI/c1-3-17-12(18-5-4-13(14,15)16)19-10-11(2)20-6-8-21-9-7-20;/h11H,3-10H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 438.28 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111778314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).