1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

C19H31F3N4O2 — CID 111653188

IUPAC1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCN(C)CCCOC
InChIInChI=1S/C19H31F3N4O2/c1-4-23-18(24-10-12-26(2)11-7-13-27-3)25-14-16-8-5-6-9-17(16)28-15-19(20,21)22/h5-6,8-9H,4,7,10-15H2,1-3H3,(H2,23,24,25)
InChIKeyMNMHFWRXWXWNEY-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.65
Rot. Bonds12

About 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine

1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111653188) has the molecular formula C19H31F3N4O2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111653188
Molecular FormulaC19H31F3N4O2
Molecular Weight404.48 g/mol
Exact Mass404.24
IUPAC Name1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCN(C)CCCOC
InChIInChI=1S/C19H31F3N4O2/c1-4-23-18(24-10-12-26(2)11-7-13-27-3)25-14-16-8-5-6-9-17(16)28-15-19(20,21)22/h5-6,8-9H,4,7,10-15H2,1-3H3,(H2,23,24,25)
InChIKeyMNMHFWRXWXWNEY-UHFFFAOYSA-N
XLogP2.65
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.65
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

1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
2-[[2-(ethoxymethyl)phenyl]methyl]-1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine
CID 111652602
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111222231
1-ethyl-3-[3-[2-methoxyethyl(methyl)amino]propyl]-2-[(2-methoxyphenyl)methyl]guanidine
CID 111216497
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]guanidine;hydroiodide
CID 111836298
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946248
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[3-(trifluoromethyl)phenyl]methyl]guanidine
CID 111652066
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789
1-ethyl-2-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111651159
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111265348
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[(2,4,5-trimethoxyphenyl)methyl]guanidine
CID 111652052
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111651121

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111653188) is 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCN(C)CCCOC.
What is the InChIKey of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is MNMHFWRXWXWNEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O2/c1-4-23-18(24-10-12-26(2)11-7-13-27-3)25-14-16-8-5-6-9-17(16)28-15-19(20,21)22/h5-6,8-9H,4,7,10-15H2,1-3H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 404.48 g/mol, XLogP of 2.65, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111653188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).