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

C17H26F3N3O2 — CID 111222231

IUPAC1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCCOCC
InChIInChI=1S/C17H26F3N3O2/c1-3-21-16(22-10-7-11-24-4-2)23-12-14-8-5-6-9-15(14)25-13-17(18,19)20/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyRCIJQALJWCLGML-UHFFFAOYSA-N
MW361.41 g/mol
LogP3.11
Rot. Bonds10

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

1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (PubChem CID 111222231) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
PubChem CID111222231
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Name1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
SMILESCCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCCOCC
InChIInChI=1S/C17H26F3N3O2/c1-3-21-16(22-10-7-11-24-4-2)23-12-14-8-5-6-9-15(14)25-13-17(18,19)20/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,21,22,23)
InChIKeyRCIJQALJWCLGML-UHFFFAOYSA-N
XLogP3.11
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 53.11
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-(4-ethoxybutyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111946248
2-[(2-ethoxyphenyl)methyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111222241
1-ethyl-3-propyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111225683
1-(4-ethoxybutyl)-2-[(2-ethoxyphenyl)methyl]-3-ethylguanidine
CID 111881411
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111399848
1-(4-ethoxybutyl)-3-ethyl-2-[[2-(trifluoromethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111847454
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2-methylpropoxy)phenyl]methyl]guanidine
CID 111222715
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111265524
1-ethyl-3-(2-methylpropyl)-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111180727
1-ethyl-2-[(2-methoxyphenyl)methyl]-3-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111215789
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine
CID 111653188
1-(4-ethoxybutyl)-3-ethyl-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111555680

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The IUPAC name of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine (CID 111222231) is 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine.
What is the SMILES notation for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The canonical SMILES for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is CCN/C(=N\Cc1ccccc1OCC(F)(F)F)NCCCOCC.
What is the InChIKey of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
The InChIKey is RCIJQALJWCLGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-3-21-16(22-10-7-11-24-4-2)23-12-14-8-5-6-9-15(14)25-13-17(18,19)20/h5-6,8-9H,3-4,7,10-13H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine?
1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine has a molecular weight of 361.41 g/mol, XLogP of 3.11, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-ethoxypropyl)-3-ethyl-2-[[2-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine is sourced from PubChem (CID 111222231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).