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

C16H33F3IN3O2 — CID 111715950

IUPAC2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCOCC(F)(F)F.I
InChIInChI=1S/C16H32F3N3O2.HI/c1-4-15(5-2,8-10-23)12-22-14(20-6-3)21-9-7-11-24-13-16(17,18)19;/h23H,4-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyRDWHPZMNNAQPJE-UHFFFAOYSA-N
MW483.36 g/mol
LogP3.32
Rot. Bonds12

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

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111715950) has the molecular formula C16H33F3IN3O2 and a molecular weight of 483.36 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111715950
Molecular FormulaC16H33F3IN3O2
Molecular Weight483.36 g/mol
Exact Mass483.16
IUPAC Name2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(CC)(CC)CCO)NCCCOCC(F)(F)F.I
InChIInChI=1S/C16H32F3N3O2.HI/c1-4-15(5-2,8-10-23)12-22-14(20-6-3)21-9-7-11-24-13-16(17,18)19;/h23H,4-13H2,1-3H3,(H2,20,21,22);1H
InChIKeyRDWHPZMNNAQPJE-UHFFFAOYSA-N
XLogP3.32
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.36
LogP ≤ 53.32
H-Bond Donors ≤ 53
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 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111715950) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCCCOCC(F)(F)F.I.
What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is RDWHPZMNNAQPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32F3N3O2.HI/c1-4-15(5-2,8-10-23)12-22-14(20-6-3)21-9-7-11-24-13-16(17,18)19;/h23H,4-13H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 483.36 g/mol, XLogP of 3.32, 12 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111715950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).