2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

C14H27F3IN5O — CID 111085520

IUPAC2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O.HI/c15-14(16,17)11-22-5-2-12(10-22)20-13(18)19-3-1-4-21-6-8-23-9-7-21;/h12H,1-11H2,(H3,18,19,20);1H
InChIKeyASWLPDNYZLWIMN-UHFFFAOYSA-N
MW465.30 g/mol
LogP0.87
Rot. Bonds6

About 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide

2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (PubChem CID 111085520) has the molecular formula C14H27F3IN5O and a molecular weight of 465.30 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
PubChem CID111085520
Molecular FormulaC14H27F3IN5O
Molecular Weight465.30 g/mol
Exact Mass465.12
IUPAC Name2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
SMILESI.N/C(=N\CCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O.HI/c15-14(16,17)11-22-5-2-12(10-22)20-13(18)19-3-1-4-21-6-8-23-9-7-21;/h12H,1-11H2,(H3,18,19,20);1H
InChIKeyASWLPDNYZLWIMN-UHFFFAOYSA-N
XLogP0.87
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 50.87
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 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide (CID 111085520) is 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide.
What is the SMILES notation for 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The canonical SMILES for 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is I.N/C(=N\CCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
The InChIKey is ASWLPDNYZLWIMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O.HI/c15-14(16,17)11-22-5-2-12(10-22)20-13(18)19-3-1-4-21-6-8-23-9-7-21;/h12H,1-11H2,(H3,18,19,20);1H.
What are the key properties of 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide?
2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide has a molecular weight of 465.30 g/mol, XLogP of 0.87, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide is sourced from PubChem (CID 111085520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).