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

C13H26F3IN4O2 — CID 111057747

IUPAC2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCN1CCOCC1.I
InChIInChI=1S/C13H25F3N4O2.HI/c1-17-12(18-3-2-8-22-11-13(14,15)16)19-4-5-20-6-9-21-10-7-20;/h2-11H2,1H3,(H2,17,18,19);1H
InChIKeyCHVDHMOAASZIKE-UHFFFAOYSA-N
MW454.28 g/mol
LogP1.07
Rot. Bonds8

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

2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (PubChem CID 111057747) has the molecular formula C13H26F3IN4O2 and a molecular weight of 454.28 g/mol. Its IUPAC name is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
PubChem CID111057747
Molecular FormulaC13H26F3IN4O2
Molecular Weight454.28 g/mol
Exact Mass454.11
IUPAC Name2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(F)(F)F)NCCN1CCOCC1.I
InChIInChI=1S/C13H25F3N4O2.HI/c1-17-12(18-3-2-8-22-11-13(14,15)16)19-4-5-20-6-9-21-10-7-20;/h2-11H2,1H3,(H2,17,18,19);1H
InChIKeyCHVDHMOAASZIKE-UHFFFAOYSA-N
XLogP1.07
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.28
LogP ≤ 51.07
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 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide (CID 111057747) is 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(F)(F)F)NCCN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
The InChIKey is CHVDHMOAASZIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O2.HI/c1-17-12(18-3-2-8-22-11-13(14,15)16)19-4-5-20-6-9-21-10-7-20;/h2-11H2,1H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide?
2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide has a molecular weight of 454.28 g/mol, XLogP of 1.07, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-morpholin-4-ylethyl)-3-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111057747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).