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

C17H32F3N5O2 — CID 111658102

IUPAC1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H32F3N5O2/c1-3-21-15(23-14-4-5-25(10-14)13-17(18,19)20)22-11-16(2,26)12-24-6-8-27-9-7-24/h14,26H,3-13H2,1-2H3,(H2,21,22,23)
InChIKeyOOSILRJYYSZFTB-UHFFFAOYSA-N
MW395.47 g/mol
LogP0.26
Rot. Bonds7

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

1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111658102) has the molecular formula C17H32F3N5O2 and a molecular weight of 395.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111658102
Molecular FormulaC17H32F3N5O2
Molecular Weight395.47 g/mol
Exact Mass395.25
IUPAC Name1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(C)(O)CN1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H32F3N5O2/c1-3-21-15(23-14-4-5-25(10-14)13-17(18,19)20)22-11-16(2,26)12-24-6-8-27-9-7-24/h14,26H,3-13H2,1-2H3,(H2,21,22,23)
InChIKeyOOSILRJYYSZFTB-UHFFFAOYSA-N
XLogP0.26
TPSA72.36 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.47
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915171
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109417005
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111320910
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111657763
1-ethyl-2-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914121
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111654747
1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110980591
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915717
1-ethyl-2-[2-(oxolan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111875612
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[(1-propylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111657275
1-ethyl-2-prop-2-ynyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111849184

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111658102) is 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(C)(O)CN1CCOCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is OOSILRJYYSZFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O2/c1-3-21-15(23-14-4-5-25(10-14)13-17(18,19)20)22-11-16(2,26)12-24-6-8-27-9-7-24/h14,26H,3-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 395.47 g/mol, XLogP of 0.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111658102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).