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

C17H32F3N5O — CID 111021695

IUPAC1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H32F3N5O/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)
InChIKeyOZBOYRIPHSTYMC-UHFFFAOYSA-N
MW379.47 g/mol
LogP1.15
Rot. Bonds7

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

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111021695) has the molecular formula C17H32F3N5O and a molecular weight of 379.47 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111021695
Molecular FormulaC17H32F3N5O
Molecular Weight379.47 g/mol
Exact Mass379.26
IUPAC Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C17H32F3N5O/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)
InChIKeyOZBOYRIPHSTYMC-UHFFFAOYSA-N
XLogP1.15
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 51.15
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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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?
The IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111021695) is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is OZBOYRIPHSTYMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H32F3N5O/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).
What are the key properties of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 379.47 g/mol, XLogP of 1.15, 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 is sourced from PubChem (CID 111021695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).