1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C17H27F3IN3O — CID 109473118

IUPAC1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCCOCc1ccccc1C/N=C(\NCC)NCCC(F)(F)F.I
InChIInChI=1S/C17H26F3N3O.HI/c1-3-11-24-13-15-8-6-5-7-14(15)12-23-16(21-4-2)22-10-9-17(18,19)20;/h5-8H,3-4,9-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyJBHHZULMJBURAQ-UHFFFAOYSA-N
MW473.32 g/mol
LogP4.24
Rot. Bonds9

About 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109473118) has the molecular formula C17H27F3IN3O and a molecular weight of 473.32 g/mol. Its IUPAC name is 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109473118
Molecular FormulaC17H27F3IN3O
Molecular Weight473.32 g/mol
Exact Mass473.12
IUPAC Name1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESCCCOCc1ccccc1C/N=C(\NCC)NCCC(F)(F)F.I
InChIInChI=1S/C17H26F3N3O.HI/c1-3-11-24-13-15-8-6-5-7-14(15)12-23-16(21-4-2)22-10-9-17(18,19)20;/h5-8H,3-4,9-13H2,1-2H3,(H2,21,22,23);1H
InChIKeyJBHHZULMJBURAQ-UHFFFAOYSA-N
XLogP4.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.32
LogP ≤ 54.24
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-diethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110925827
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111692992
1-ethyl-3-propan-2-yl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111125470
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 110945879
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474282
N-tert-butyl-2-[[N-ethyl-N'-[[2-(propoxymethyl)phenyl]methyl]carbamimidoyl]amino]acetamide
CID 111382827
2-[(2-cyclopentyloxyphenyl)methyl]-1-ethyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474276
1-butan-2-yl-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 110945880
1-butyl-3-ethyl-2-[[2-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151831
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111934073
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111280968
1-ethyl-3-(1-methoxypropan-2-yl)-2-[[2-(propoxymethyl)phenyl]methyl]guanidine
CID 111237987

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109473118) is 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is CCCOCc1ccccc1C/N=C(\NCC)NCCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is JBHHZULMJBURAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O.HI/c1-3-11-24-13-15-8-6-5-7-14(15)12-23-16(21-4-2)22-10-9-17(18,19)20;/h5-8H,3-4,9-13H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 473.32 g/mol, XLogP of 4.24, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[2-(propoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109473118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).