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

C17H33F3IN5O — CID 111021694

IUPAC1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-3-21-16(22-10-14(2)25-6-8-26-9-7-25)23-11-15-4-5-24(12-15)13-17(18,19)20;/h14-15H,3-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyOZQSLPGQEQYAQA-UHFFFAOYSA-N
MW507.38 g/mol
LogP1.76
Rot. Bonds7

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

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (PubChem CID 111021694) has the molecular formula C17H33F3IN5O and a molecular weight of 507.38 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
PubChem CID111021694
Molecular FormulaC17H33F3IN5O
Molecular Weight507.38 g/mol
Exact Mass507.17
IUPAC Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCC1CCN(CC(F)(F)F)C1.I
InChIInChI=1S/C17H32F3N5O.HI/c1-3-21-16(22-10-14(2)25-6-8-26-9-7-25)23-11-15-4-5-24(12-15)13-17(18,19)20;/h14-15H,3-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyOZQSLPGQEQYAQA-UHFFFAOYSA-N
XLogP1.76
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide (CID 111021694) is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC(C)N1CCOCC1)NCC1CCN(CC(F)(F)F)C1.I.
What is the InChIKey of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
The InChIKey is OZQSLPGQEQYAQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O.HI/c1-3-21-16(22-10-14(2)25-6-8-26-9-7-25)23-11-15-4-5-24(12-15)13-17(18,19)20;/h14-15H,3-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide?
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide has a molecular weight of 507.38 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111021694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).