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

C18H34F3N5O — CID 111915171

IUPAC1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H34F3N5O/c1-4-22-17(24-15-5-6-25(12-15)13-18(19,20)21)23-11-16(14(2)3)26-7-9-27-10-8-26/h14-16H,4-13H2,1-3H3,(H2,22,23,24)
InChIKeyBTEJKLMHIFOPKK-UHFFFAOYSA-N
MW393.50 g/mol
LogP1.53
Rot. Bonds7

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

1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915171) has the molecular formula C18H34F3N5O and a molecular weight of 393.50 g/mol. Its IUPAC name is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915171
Molecular FormulaC18H34F3N5O
Molecular Weight393.50 g/mol
Exact Mass393.27
IUPAC Name1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H34F3N5O/c1-4-22-17(24-15-5-6-25(12-15)13-18(19,20)21)23-11-16(14(2)3)26-7-9-27-10-8-26/h14-16H,4-13H2,1-3H3,(H2,22,23,24)
InChIKeyBTEJKLMHIFOPKK-UHFFFAOYSA-N
XLogP1.53
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 51.53
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'}

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Related Compounds

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-cyclohexyl-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 110959191
1-ethyl-2-[2-(5-methylfuran-2-yl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916255
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-hydroxy-2-methyl-3-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111658102
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrrolidin-3-yl)guanidine;hydroiodide
CID 111909800
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)guanidine;hydroiodide
CID 111140776
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915166
1-ethyl-2-[2-(2-hydroxyethyl)-4-methylpentyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111715294
1-ethyl-2-[2-(oxolan-2-yl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111875612
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-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915171) is 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(C(C)C)N1CCOCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is BTEJKLMHIFOPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5O/c1-4-22-17(24-15-5-6-25(12-15)13-18(19,20)21)23-11-16(14(2)3)26-7-9-27-10-8-26/h14-16H,4-13H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 393.50 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3-methyl-2-morpholin-4-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).