1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

C13H27F3N4O — CID 111896437

IUPAC1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCOCC
InChIInChI=1S/C13H27F3N4O/c1-4-17-12(19-8-10-21-5-2)18-7-6-9-20(3)11-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19)
InChIKeyRMZACVSPOJWUGK-UHFFFAOYSA-N
MW312.38 g/mol
LogP1.46
Rot. Bonds10

About 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine

1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (PubChem CID 111896437) has the molecular formula C13H27F3N4O and a molecular weight of 312.38 g/mol. Its IUPAC name is 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.

Molecular Properties

Compound Name1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
PubChem CID111896437
Molecular FormulaC13H27F3N4O
Molecular Weight312.38 g/mol
Exact Mass312.21
IUPAC Name1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine
SMILESCCN/C(=N\CCCN(C)CC(F)(F)F)NCCOCC
InChIInChI=1S/C13H27F3N4O/c1-4-17-12(19-8-10-21-5-2)18-7-6-9-20(3)11-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19)
InChIKeyRMZACVSPOJWUGK-UHFFFAOYSA-N
XLogP1.46
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.38
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-Cyano-3-[2-[2-(dimethylamino)ethoxy]ethyl]-2-(3-fluoropropyl)guanidine
CID 153333266
2-Propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363233
2-(2-Methylpropyl)-1-[2-(2,2,2-trifluoroethoxy)ethyl]guanidine
CID 63363234
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-(2-methylpropyl)guanidine
CID 103090733
1-[2-(2,2-Difluoroethoxy)ethyl]-2-propylguanidine
CID 103090737
N-(2-ethoxyethyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109377517
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471146
2-Methyl-1-(4-morpholin-4-ylbutyl)-3-(3,3,3-trifluoropropyl)guanidine
CID 109471147

Frequently Asked Questions

What is the IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The IUPAC name of 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine (CID 111896437) is 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine.
What is the SMILES notation for 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The canonical SMILES for 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is CCN/C(=N\CCCN(C)CC(F)(F)F)NCCOCC.
What is the InChIKey of 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
The InChIKey is RMZACVSPOJWUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27F3N4O/c1-4-17-12(19-8-10-21-5-2)18-7-6-9-20(3)11-13(14,15)16/h4-11H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine?
1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine has a molecular weight of 312.38 g/mol, XLogP of 1.46, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-ethoxyethyl)-3-ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]guanidine is sourced from PubChem (CID 111896437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).