1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C14H28F3IN4O — CID 109385956

IUPAC1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N(C)CC1CCOC1.I
InChIInChI=1S/C14H27F3N4O.HI/c1-18-13(21(3)9-12-5-8-22-10-12)19-6-4-7-20(2)11-14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyBGNJEBAIDBYMRM-UHFFFAOYSA-N
MW452.30 g/mol
LogP2.03
Rot. Bonds7

About 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109385956) has the molecular formula C14H28F3IN4O and a molecular weight of 452.30 g/mol. Its IUPAC name is 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109385956
Molecular FormulaC14H28F3IN4O
Molecular Weight452.30 g/mol
Exact Mass452.13
IUPAC Name1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCCCN(C)CC(F)(F)F)N(C)CC1CCOC1.I
InChIInChI=1S/C14H27F3N4O.HI/c1-18-13(21(3)9-12-5-8-22-10-12)19-6-4-7-20(2)11-14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H
InChIKeyBGNJEBAIDBYMRM-UHFFFAOYSA-N
XLogP2.03
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.30
LogP ≤ 52.03
H-Bond Donors ≤ 51
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 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109385956) is 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCCCN(C)CC(F)(F)F)N(C)CC1CCOC1.I.
What is the InChIKey of 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is BGNJEBAIDBYMRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27F3N4O.HI/c1-18-13(21(3)9-12-5-8-22-10-12)19-6-4-7-20(2)11-14(15,16)17;/h12H,4-11H2,1-3H3,(H,18,19);1H.
What are the key properties of 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 452.30 g/mol, XLogP of 2.03, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethyl-3-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109385956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).