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

C16H30F3N5O — CID 111021097

IUPAC1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H30F3N5O/c1-3-20-15(21-10-13(2)24-6-8-25-9-7-24)22-14-4-5-23(11-14)12-16(17,18)19/h13-14H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeyJRZNDVBHPSZOIF-UHFFFAOYSA-N
MW365.44 g/mol
LogP0.90
Rot. Bonds6

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

1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111021097) has the molecular formula C16H30F3N5O and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111021097
Molecular FormulaC16H30F3N5O
Molecular Weight365.44 g/mol
Exact Mass365.24
IUPAC Name1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H30F3N5O/c1-3-20-15(21-10-13(2)24-6-8-25-9-7-24)22-14-4-5-23(11-14)12-16(17,18)19/h13-14H,3-12H2,1-2H3,(H2,20,21,22)
InChIKeyJRZNDVBHPSZOIF-UHFFFAOYSA-N
XLogP0.90
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 50.90
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]guanidine?
The IUPAC name of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111021097) is 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(C)N1CCOCC1)NC1CCN(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]guanidine?
The InChIKey is JRZNDVBHPSZOIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30F3N5O/c1-3-20-15(21-10-13(2)24-6-8-25-9-7-24)22-14-4-5-23(11-14)12-16(17,18)19/h13-14H,3-12H2,1-2H3,(H2,20,21,22).
What are the key properties of 1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-(2-morpholin-4-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 365.44 g/mol, XLogP of 0.90, 6 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]guanidine is sourced from PubChem (CID 111021097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).