2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H26F3IN4O — CID 109474188

IUPAC2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)N1CCOCC1C.I
InChIInChI=1S/C13H25F3N4O.HI/c1-10(20-6-7-21-9-11(20)2)8-19-12(17-3)18-5-4-13(14,15)16;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyCWIINFBRAAXRRC-UHFFFAOYSA-N
MW438.28 g/mol
LogP1.83
Rot. Bonds5

About 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 109474188) has the molecular formula C13H26F3IN4O and a molecular weight of 438.28 g/mol. Its IUPAC name is 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID109474188
Molecular FormulaC13H26F3IN4O
Molecular Weight438.28 g/mol
Exact Mass438.11
IUPAC Name2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC/N=C(\NCCC(F)(F)F)NCC(C)N1CCOCC1C.I
InChIInChI=1S/C13H25F3N4O.HI/c1-10(20-6-7-21-9-11(20)2)8-19-12(17-3)18-5-4-13(14,15)16;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H
InChIKeyCWIINFBRAAXRRC-UHFFFAOYSA-N
XLogP1.83
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.28
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}

Analyze 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 109474188) is 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C/N=C(\NCCC(F)(F)F)NCC(C)N1CCOCC1C.I.
What is the InChIKey of 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is CWIINFBRAAXRRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25F3N4O.HI/c1-10(20-6-7-21-9-11(20)2)8-19-12(17-3)18-5-4-13(14,15)16;/h10-11H,4-9H2,1-3H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 438.28 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[2-(3-methylmorpholin-4-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 109474188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).