1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide

C17H25F3IN3O — CID 111987670

IUPAC1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCO.I
InChIInChI=1S/C17H24F3N3O.HI/c1-2-21-15(22-9-10-24)23-12-16(7-4-8-16)13-5-3-6-14(11-13)17(18,19)20;/h3,5-6,11,24H,2,4,7-10,12H2,1H3,(H2,21,22,23);1H
InChIKeyJMWNAWURNMAIJW-UHFFFAOYSA-N
MW471.31 g/mol
LogP3.29
Rot. Bonds6

About 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide

1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (PubChem CID 111987670) has the molecular formula C17H25F3IN3O and a molecular weight of 471.31 g/mol. Its IUPAC name is 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
PubChem CID111987670
Molecular FormulaC17H25F3IN3O
Molecular Weight471.31 g/mol
Exact Mass471.10
IUPAC Name1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCO.I
InChIInChI=1S/C17H24F3N3O.HI/c1-2-21-15(22-9-10-24)23-12-16(7-4-8-16)13-5-3-6-14(11-13)17(18,19)20;/h3,5-6,11,24H,2,4,7-10,12H2,1H3,(H2,21,22,23);1H
InChIKeyJMWNAWURNMAIJW-UHFFFAOYSA-N
XLogP3.29
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.31
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111987671
1-ethyl-3-(3-methylsulfonylpropyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide
CID 111687281
3-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]carbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111687448
1-ethyl-3-propyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 111227250
1-ethyl-3-[3-(methanesulfonamido)propyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687496
1-ethyl-3-(2-hydroxyethyl)-2-[(1-phenylcyclobutyl)methyl]guanidine
CID 111998787
1-ethyl-3-prop-2-enyl-2-[[4-[3-(trifluoromethyl)phenyl]oxan-4-yl]methyl]guanidine;hydroiodide
CID 110980027
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111700172
3-[2-[[N-ethyl-N'-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633963
N-cyclopropyl-2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]acetamide;hydroiodide
CID 111687417
2-[[ethylamino-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methylamino]methylidene]amino]-N-(2-methoxyethyl)acetamide
CID 111687416
1,1-diethyl-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111820806

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide (CID 111987670) is 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(C(F)(F)F)c2)CCC1)NCCO.I.
What is the InChIKey of 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
The InChIKey is JMWNAWURNMAIJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24F3N3O.HI/c1-2-21-15(22-9-10-24)23-12-16(7-4-8-16)13-5-3-6-14(11-13)17(18,19)20;/h3,5-6,11,24H,2,4,7-10,12H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide?
1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide has a molecular weight of 471.31 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-hydroxyethyl)-2-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111987670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).