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

C14H28F3N5O — CID 111066479

IUPAC2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCN(CCC/N=C(\N)NCCCN1CCOCC1)CC(F)(F)F
InChIInChI=1S/C14H28F3N5O/c1-21(12-14(15,16)17)6-2-4-19-13(18)20-5-3-7-22-8-10-23-11-9-22/h2-12H2,1H3,(H3,18,19,20)
InChIKeyKFFXENLLORVCKG-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.50
Rot. Bonds9

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

2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine (PubChem CID 111066479) has the molecular formula C14H28F3N5O and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine
PubChem CID111066479
Molecular FormulaC14H28F3N5O
Molecular Weight339.41 g/mol
Exact Mass339.22
IUPAC Name2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine
SMILESCN(CCC/N=C(\N)NCCCN1CCOCC1)CC(F)(F)F
InChIInChI=1S/C14H28F3N5O/c1-21(12-14(15,16)17)6-2-4-19-13(18)20-5-3-7-22-8-10-23-11-9-22/h2-12H2,1H3,(H3,18,19,20)
InChIKeyKFFXENLLORVCKG-UHFFFAOYSA-N
XLogP0.50
TPSA66.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.50
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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Related Compounds

4-(6-Fluoro-2-methyl-1,2-dihydro-1,3,5-triazin-4-yl)morpholine
CID 176521204
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-Methyl-1-[[4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 91644058
2-Methyl-1-(2-morpholin-4-ylethyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 91659449
2-methyl-1-[[(2R)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848257
2-methyl-1-[[(2S)-4-(2-methylpropyl)morpholin-2-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 99848258
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376216
N-(2-methoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376217
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376310
N'-(2-ethoxyethyl)-N-ethyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376311
N-ethyl-N'-(2-methoxyethyl)-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376957

Frequently Asked Questions

What is the IUPAC name of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The IUPAC name of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine (CID 111066479) is 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine.
What is the SMILES notation for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The canonical SMILES for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine is CN(CCC/N=C(\N)NCCCN1CCOCC1)CC(F)(F)F.
What is the InChIKey of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
The InChIKey is KFFXENLLORVCKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N5O/c1-21(12-14(15,16)17)6-2-4-19-13(18)20-5-3-7-22-8-10-23-11-9-22/h2-12H2,1H3,(H3,18,19,20).
What are the key properties of 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine?
2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine has a molecular weight of 339.41 g/mol, XLogP of 0.50, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(3-morpholin-4-ylpropyl)guanidine is sourced from PubChem (CID 111066479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).