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

C14H28F3IN4O2 — CID 111187812

IUPAC1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCN1CCOCC1.I
InChIInChI=1S/C14H27F3N4O2.HI/c1-2-18-13(19-4-3-9-23-12-14(15,16)17)20-5-6-21-7-10-22-11-8-21;/h2-12H2,1H3,(H2,18,19,20);1H
InChIKeySUABBVQFJOROMR-UHFFFAOYSA-N
MW468.30 g/mol
LogP1.46
Rot. Bonds9

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

1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111187812) has the molecular formula C14H28F3IN4O2 and a molecular weight of 468.30 g/mol. Its IUPAC name is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111187812
Molecular FormulaC14H28F3IN4O2
Molecular Weight468.30 g/mol
Exact Mass468.12
IUPAC Name1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCN1CCOCC1.I
InChIInChI=1S/C14H27F3N4O2.HI/c1-2-18-13(19-4-3-9-23-12-14(15,16)17)20-5-6-21-7-10-22-11-8-21;/h2-12H2,1H3,(H2,18,19,20);1H
InChIKeySUABBVQFJOROMR-UHFFFAOYSA-N
XLogP1.46
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.30
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111187812) is 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOCC(F)(F)F)NCCN1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is SUABBVQFJOROMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O2.HI/c1-2-18-13(19-4-3-9-23-12-14(15,16)17)20-5-6-21-7-10-22-11-8-21;/h2-12H2,1H3,(H2,18,19,20);1H.
What are the key properties of 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 468.30 g/mol, XLogP of 1.46, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(2-morpholin-4-ylethyl)-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111187812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).