1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

C17H27FIN3O2 — CID 111667249

IUPAC1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCOCC1)NCc1ccc(F)cc1.I
InChIInChI=1S/C17H26FN3O2.HI/c1-19-17(21-13-14-3-5-15(18)6-4-14)20-9-2-10-23-16-7-11-22-12-8-16;/h3-6,16H,2,7-13H2,1H3,(H2,19,20,21);1H
InChIKeyVMDMTFZKEROASQ-UHFFFAOYSA-N
MW451.32 g/mol
LogP2.69
Rot. Bonds7

About 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide

1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (PubChem CID 111667249) has the molecular formula C17H27FIN3O2 and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
PubChem CID111667249
Molecular FormulaC17H27FIN3O2
Molecular Weight451.32 g/mol
Exact Mass451.11
IUPAC Name1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOC1CCOCC1)NCc1ccc(F)cc1.I
InChIInChI=1S/C17H26FN3O2.HI/c1-19-17(21-13-14-3-5-15(18)6-4-14)20-9-2-10-23-16-7-11-22-12-8-16;/h3-6,16H,2,7-13H2,1H3,(H2,19,20,21);1H
InChIKeyVMDMTFZKEROASQ-UHFFFAOYSA-N
XLogP2.69
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.32
LogP ≤ 52.69
H-Bond Donors ≤ 52
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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Related Compounds

2-methyl-1-[(4-methylphenyl)methyl]-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667350
2-methyl-1-[3-(oxan-4-yloxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111667498
1-(5-cyclohexyloxypentyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111763672
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667612
1-[3-(1-benzylpiperidin-4-yl)oxypropyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111967201
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763594
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine
CID 111667418
1-(3-cyclohexyloxypropyl)-3-[[4-(2,5-dihydropyrrol-1-yl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111797659
1-(3-butoxypropyl)-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 111667745
1-[2-(4-ethylphenyl)-2-methylpropyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide
CID 109464993
1-(3-ethoxypropyl)-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111763326
1-(4-ethoxybutyl)-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111231766

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide (CID 111667249) is 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOC1CCOCC1)NCc1ccc(F)cc1.I.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
The InChIKey is VMDMTFZKEROASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26FN3O2.HI/c1-19-17(21-13-14-3-5-15(18)6-4-14)20-9-2-10-23-16-7-11-22-12-8-16;/h3-6,16H,2,7-13H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide?
1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide has a molecular weight of 451.32 g/mol, XLogP of 2.69, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-2-methyl-3-[3-(oxan-4-yloxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111667249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).