1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

C14H29F3IN3O2 — CID 111944344

IUPAC1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCCCOCC.I
InChIInChI=1S/C14H28F3N3O2.HI/c1-3-18-13(19-8-5-6-10-21-4-2)20-9-7-11-22-12-14(15,16)17;/h3-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyCMHAKGPJOXNMOD-UHFFFAOYSA-N
MW455.30 g/mol
LogP2.95
Rot. Bonds12

About 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide

1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111944344) has the molecular formula C14H29F3IN3O2 and a molecular weight of 455.30 g/mol. Its IUPAC name is 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111944344
Molecular FormulaC14H29F3IN3O2
Molecular Weight455.30 g/mol
Exact Mass455.13
IUPAC Name1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCCCOCC.I
InChIInChI=1S/C14H28F3N3O2.HI/c1-3-18-13(19-8-5-6-10-21-4-2)20-9-7-11-22-12-14(15,16)17;/h3-12H2,1-2H3,(H2,18,19,20);1H
InChIKeyCMHAKGPJOXNMOD-UHFFFAOYSA-N
XLogP2.95
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.30
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111944344) is 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)NCCCCOCC.I.
What is the InChIKey of 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is CMHAKGPJOXNMOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28F3N3O2.HI/c1-3-18-13(19-8-5-6-10-21-4-2)20-9-7-11-22-12-14(15,16)17;/h3-12H2,1-2H3,(H2,18,19,20);1H.
What are the key properties of 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 455.30 g/mol, XLogP of 2.95, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxybutyl)-3-ethyl-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111944344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).