1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

C17H26F3N3O — CID 111544599

IUPAC1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NCCOC
InChIInChI=1S/C17H26F3N3O/c1-4-21-16(23-10-11-24-3)22-9-8-13(2)14-6-5-7-15(12-14)17(18,19)20/h5-7,12-13H,4,8-11H2,1-3H3,(H2,21,22,23)
InChIKeyBNOQBCIUNNKDGG-UHFFFAOYSA-N
MW345.41 g/mol
LogP3.40
Rot. Bonds8

About 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine

1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (PubChem CID 111544599) has the molecular formula C17H26F3N3O and a molecular weight of 345.41 g/mol. Its IUPAC name is 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
PubChem CID111544599
Molecular FormulaC17H26F3N3O
Molecular Weight345.41 g/mol
Exact Mass345.20
IUPAC Name1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
SMILESCCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NCCOC
InChIInChI=1S/C17H26F3N3O/c1-4-21-16(23-10-11-24-3)22-9-8-13(2)14-6-5-7-15(12-14)17(18,19)20/h5-7,12-13H,4,8-11H2,1-3H3,(H2,21,22,23)
InChIKeyBNOQBCIUNNKDGG-UHFFFAOYSA-N
XLogP3.40
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.41
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(4-ethylpiperazin-1-yl)ethyl]-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711797
2-[[(2-methoxyethylamino)-[3-[3-(trifluoromethyl)phenyl]butylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111544617
1-ethyl-3-(4-hydroxycyclohexyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111978971
1-ethyl-3-(2-methoxyethyl)-2-[3-(4-methoxyphenyl)butyl]guanidine
CID 111641230
1-ethyl-2-(3-imidazol-1-ylpropyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine;hydroiodide
CID 111711634
1-ethyl-2-[(1-methylpyrrolidin-3-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711861
1-(1,1-dioxothiolan-3-yl)-3-ethyl-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111835115
1-ethyl-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711621
1-ethyl-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]-2-(3,3,3-trifluoropropyl)guanidine
CID 109471393
1-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711631
2-[(1-cyclopropylpyrrolidin-3-yl)methyl]-1-ethyl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111711583
2-methyl-1-propan-2-yl-3-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine
CID 111834603

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The IUPAC name of 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine (CID 111544599) is 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The canonical SMILES for 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is CCN/C(=N\CCC(C)c1cccc(C(F)(F)F)c1)NCCOC.
What is the InChIKey of 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
The InChIKey is BNOQBCIUNNKDGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O/c1-4-21-16(23-10-11-24-3)22-9-8-13(2)14-6-5-7-15(12-14)17(18,19)20/h5-7,12-13H,4,8-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine?
1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine has a molecular weight of 345.41 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-methoxyethyl)-2-[3-[3-(trifluoromethyl)phenyl]butyl]guanidine is sourced from PubChem (CID 111544599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).