1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine

C17H26F3N3O3 — CID 109474675

IUPAC1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H26F3N3O3/c1-5-21-16(23-9-7-17(18,19)20)22-8-6-13-14(25-3)10-12(24-2)11-15(13)26-4/h10-11H,5-9H2,1-4H3,(H2,21,22,23)
InChIKeyXSKGJVIUODMUCT-UHFFFAOYSA-N
MW377.41 g/mol
LogP2.76
Rot. Bonds9

About 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine

1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine (PubChem CID 109474675) has the molecular formula C17H26F3N3O3 and a molecular weight of 377.41 g/mol. Its IUPAC name is 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
PubChem CID109474675
Molecular FormulaC17H26F3N3O3
Molecular Weight377.41 g/mol
Exact Mass377.19
IUPAC Name1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
SMILESCCN/C(=N\CCC(F)(F)F)NCCc1c(OC)cc(OC)cc1OC
InChIInChI=1S/C17H26F3N3O3/c1-5-21-16(23-9-7-17(18,19)20)22-8-6-13-14(25-3)10-12(24-2)11-15(13)26-4/h10-11H,5-9H2,1-4H3,(H2,21,22,23)
InChIKeyXSKGJVIUODMUCT-UHFFFAOYSA-N
XLogP2.76
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 52.76
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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Related Compounds

1-ethyl-3-[2-(4-methylphenyl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111986731
1-ethyl-2-[[1-(2-hydroxyethyl)cyclohexyl]methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 109478085
1-butan-2-yl-3-ethyl-2-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111545496
1-[1-(2,5-dimethoxyphenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111984948
1-ethyl-3-(2-methylsulfanylethyl)-2-[(2,4,6-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111343786
1-ethyl-2-[(1-ethylpyrrolidin-2-yl)methyl]-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111837222
2-propyl-1-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine;hydroiodide
CID 111806555
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine
CID 111834371
1-[2-[4-(dimethylamino)phenyl]ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472965
1-[2-(4-bromophenoxy)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109472375
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine
CID 109474595
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111998334

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine (CID 109474675) is 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine is CCN/C(=N\CCC(F)(F)F)NCCc1c(OC)cc(OC)cc1OC.
What is the InChIKey of 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
The InChIKey is XSKGJVIUODMUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O3/c1-5-21-16(23-9-7-17(18,19)20)22-8-6-13-14(25-3)10-12(24-2)11-15(13)26-4/h10-11H,5-9H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine?
1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine has a molecular weight of 377.41 g/mol, XLogP of 2.76, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(3,3,3-trifluoropropyl)-3-[2-(2,4,6-trimethoxyphenyl)ethyl]guanidine is sourced from PubChem (CID 109474675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).