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

C14H26F3N5O — CID 111085521

IUPAC2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESN/C(=N\CCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O/c15-14(16,17)11-22-5-2-12(10-22)20-13(18)19-3-1-4-21-6-8-23-9-7-21/h12H,1-11H2,(H3,18,19,20)
InChIKeyXMAMAGPDQJEHGI-UHFFFAOYSA-N
MW337.39 g/mol
LogP0.25
Rot. Bonds6

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

2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111085521) has the molecular formula C14H26F3N5O and a molecular weight of 337.39 g/mol. Its IUPAC name is 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111085521
Molecular FormulaC14H26F3N5O
Molecular Weight337.39 g/mol
Exact Mass337.21
IUPAC Name2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESN/C(=N\CCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C14H26F3N5O/c15-14(16,17)11-22-5-2-12(10-22)20-13(18)19-3-1-4-21-6-8-23-9-7-21/h12H,1-11H2,(H3,18,19,20)
InChIKeyXMAMAGPDQJEHGI-UHFFFAOYSA-N
XLogP0.25
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.39
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111085521) is 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is N/C(=N\CCCN1CCOCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is XMAMAGPDQJEHGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26F3N5O/c15-14(16,17)11-22-5-2-12(10-22)20-13(18)19-3-1-4-21-6-8-23-9-7-21/h12H,1-11H2,(H3,18,19,20).
What are the key properties of 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 337.39 g/mol, XLogP of 0.25, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-morpholin-4-ylpropyl)-1-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111085521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).