1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C15H29F3IN3O — CID 109469316

IUPAC1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCCCOCC(F)(F)F.I
InChIInChI=1S/C15H28F3N3O.HI/c1-3-14(7-5-8-14)11-21-13(19-4-2)20-9-6-10-22-12-15(16,17)18;/h3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyWXDCWJWVPZOJEM-UHFFFAOYSA-N
MW451.32 g/mol
LogP3.71
Rot. Bonds9

About 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 109469316) has the molecular formula C15H29F3IN3O and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID109469316
Molecular FormulaC15H29F3IN3O
Molecular Weight451.32 g/mol
Exact Mass451.13
IUPAC Name1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(CC)CCC1)NCCCOCC(F)(F)F.I
InChIInChI=1S/C15H28F3N3O.HI/c1-3-14(7-5-8-14)11-21-13(19-4-2)20-9-6-10-22-12-15(16,17)18;/h3-12H2,1-2H3,(H2,19,20,21);1H
InChIKeyWXDCWJWVPZOJEM-UHFFFAOYSA-N
XLogP3.71
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 53.71
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 109469316) is 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC1(CC)CCC1)NCCCOCC(F)(F)F.I.
What is the InChIKey of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is WXDCWJWVPZOJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28F3N3O.HI/c1-3-14(7-5-8-14)11-21-13(19-4-2)20-9-6-10-22-12-15(16,17)18;/h3-12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 451.32 g/mol, XLogP of 3.71, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(1-ethylcyclobutyl)methyl]-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 109469316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).