2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C13H27F3IN5O — CID 111803221

IUPAC2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)NCCN1CCOCC1.I
InChIInChI=1S/C13H26F3N5O.HI/c1-17-12(18-3-5-20(2)11-13(14,15)16)19-4-6-21-7-9-22-10-8-21;/h3-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyZQYFPFXRAPGHBW-UHFFFAOYSA-N
MW453.29 g/mol
LogP0.60
Rot. Bonds7

About 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111803221) has the molecular formula C13H27F3IN5O and a molecular weight of 453.29 g/mol. Its IUPAC name is 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
PubChem CID111803221
Molecular FormulaC13H27F3IN5O
Molecular Weight453.29 g/mol
Exact Mass453.12
IUPAC Name2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCN(C)CC(F)(F)F)NCCN1CCOCC1.I
InChIInChI=1S/C13H26F3N5O.HI/c1-17-12(18-3-5-20(2)11-13(14,15)16)19-4-6-21-7-9-22-10-8-21;/h3-11H2,1-2H3,(H2,17,18,19);1H
InChIKeyZQYFPFXRAPGHBW-UHFFFAOYSA-N
XLogP0.60
TPSA52.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.29
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111803221) is 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(\NCCN(C)CC(F)(F)F)NCCN1CCOCC1.I.
What is the InChIKey of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
The InChIKey is ZQYFPFXRAPGHBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26F3N5O.HI/c1-17-12(18-3-5-20(2)11-13(14,15)16)19-4-6-21-7-9-22-10-8-21;/h3-11H2,1-2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?
2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 453.29 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-[methyl(2,2,2-trifluoroethyl)amino]ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111803221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).