3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

C17H27FIN3O — CID 109382759

IUPAC3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(F)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H26FN3O.HI/c1-3-19-17(21(2)12-15-8-10-22-13-15)20-9-7-14-5-4-6-16(18)11-14;/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyJHKUXZIREOVHBX-UHFFFAOYSA-N
MW435.33 g/mol
LogP2.92
Rot. Bonds6

About 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide

3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 109382759) has the molecular formula C17H27FIN3O and a molecular weight of 435.33 g/mol. Its IUPAC name is 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
PubChem CID109382759
Molecular FormulaC17H27FIN3O
Molecular Weight435.33 g/mol
Exact Mass435.12
IUPAC Name3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CCc1cccc(F)c1)N(C)CC1CCOC1.I
InChIInChI=1S/C17H26FN3O.HI/c1-3-19-17(21(2)12-15-8-10-22-13-15)20-9-7-14-5-4-6-16(18)11-14;/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H,19,20);1H
InChIKeyJHKUXZIREOVHBX-UHFFFAOYSA-N
XLogP2.92
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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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Related Compounds

3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382760
3-[2-[[ethylamino-[methyl(oxolan-3-ylmethyl)amino]methylidene]amino]ethyl]-N-methylbenzamide
CID 109386131
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-(3-propoxyphenyl)ethyl]guanidine
CID 109381718
2-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386282
3-ethyl-2-[2-(3-fluoro-4-phenoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384802
3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 109382020
3-ethyl-2-[3-(3-methoxyphenyl)propyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109386843
3-ethyl-2-[(3-hydroxyphenyl)methyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383423
3-ethyl-2-[2-(4-methoxyphenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382158
2-[2-(4-butoxyphenyl)ethyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386388
2-[3-[benzyl(methyl)amino]butyl]-3-ethyl-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109384820
3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383594

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 109382759) is 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CCc1cccc(F)c1)N(C)CC1CCOC1.I.
What is the InChIKey of 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
The InChIKey is JHKUXZIREOVHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O.HI/c1-3-19-17(21(2)12-15-8-10-22-13-15)20-9-7-14-5-4-6-16(18)11-14;/h4-6,11,15H,3,7-10,12-13H2,1-2H3,(H,19,20);1H.
What are the key properties of 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide?
3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 435.33 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(3-fluorophenyl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 109382759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).