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

C15H30F3N5O — CID 111834581

IUPAC1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCN(C)CC(F)(F)F
InChIInChI=1S/C15H30F3N5O/c1-4-19-14(20-5-6-22(3)12-15(16,17)18)21-11-13(2)23-7-9-24-10-8-23/h13H,4-12H2,1-3H3,(H2,19,20,21)
InChIKeyQQFYOTSBNRCLQR-UHFFFAOYSA-N
MW353.43 g/mol
LogP0.76
Rot. Bonds8

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

1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine (PubChem CID 111834581) has the molecular formula C15H30F3N5O and a molecular weight of 353.43 g/mol. Its IUPAC name is 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
PubChem CID111834581
Molecular FormulaC15H30F3N5O
Molecular Weight353.43 g/mol
Exact Mass353.24
IUPAC Name1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)N1CCOCC1)NCCN(C)CC(F)(F)F
InChIInChI=1S/C15H30F3N5O/c1-4-19-14(20-5-6-22(3)12-15(16,17)18)21-11-13(2)23-7-9-24-10-8-23/h13H,4-12H2,1-3H3,(H2,19,20,21)
InChIKeyQQFYOTSBNRCLQR-UHFFFAOYSA-N
XLogP0.76
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.43
LogP ≤ 50.76
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-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine (CID 111834581) is 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine is CCN/C(=N\CC(C)N1CCOCC1)NCCN(C)CC(F)(F)F.
What is the InChIKey of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
The InChIKey is QQFYOTSBNRCLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H30F3N5O/c1-4-19-14(20-5-6-22(3)12-15(16,17)18)21-11-13(2)23-7-9-24-10-8-23/h13H,4-12H2,1-3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine?
1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine has a molecular weight of 353.43 g/mol, XLogP of 0.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-2-(2-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111834581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).