1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

C17H27FIN3O — CID 111847014

IUPAC1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCC1CCCO1.I
InChIInChI=1S/C17H26FN3O.HI/c1-3-19-17(20-9-8-15-5-4-10-22-15)21-12-14-7-6-13(2)16(18)11-14;/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVIAADDGDMNDGFZ-UHFFFAOYSA-N
MW435.33 g/mol
LogP3.38
Rot. Bonds6

About 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (PubChem CID 111847014) has the molecular formula C17H27FIN3O and a molecular weight of 435.33 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
PubChem CID111847014
Molecular FormulaC17H27FIN3O
Molecular Weight435.33 g/mol
Exact Mass435.12
IUPAC Name1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(C)c(F)c1)NCCC1CCCO1.I
InChIInChI=1S/C17H26FN3O.HI/c1-3-19-17(20-9-8-15-5-4-10-22-15)21-12-14-7-6-13(2)16(18)11-14;/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H2,19,20,21);1H
InChIKeyVIAADDGDMNDGFZ-UHFFFAOYSA-N
XLogP3.38
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.33
LogP ≤ 53.38
H-Bond Donors ≤ 52
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

1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420688
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide
CID 111901640
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[[4-(2,2,2-trifluoroethoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111857662
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111845716
2-[[4-(dimethylamino)-3-fluorophenyl]methyl]-1-ethyl-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine;hydroiodide
CID 111408228
1-(cyclopropylmethyl)-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111845717
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine;hydroiodide
CID 111151761
1-butyl-3-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]guanidine
CID 111151762
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
1-ethyl-3-[2-(oxolan-2-yl)ethyl]-2-[(3-pentan-3-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111675327
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[3-(oxolan-2-ylmethoxy)propyl]guanidine
CID 111409455
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111997976

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide (CID 111847014) is 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(C)c(F)c1)NCCC1CCCO1.I.
What is the InChIKey of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
The InChIKey is VIAADDGDMNDGFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O.HI/c1-3-19-17(20-9-8-15-5-4-10-22-15)21-12-14-7-6-13(2)16(18)11-14;/h6-7,11,15H,3-5,8-10,12H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide?
1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide has a molecular weight of 435.33 g/mol, XLogP of 3.38, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluoro-4-methylphenyl)methyl]-3-[2-(oxolan-2-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111847014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).