1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide

C16H27FIN3O — CID 111780566

IUPAC1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1ccc(F)c(COC)c1.I
InChIInChI=1S/C16H26FN3O.HI/c1-4-5-6-9-19-16(18-2)20-11-13-7-8-15(17)14(10-13)12-21-3;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyQDIRMKGHXUZCCO-UHFFFAOYSA-N
MW423.31 g/mol
LogP3.45
Rot. Bonds8

About 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide (PubChem CID 111780566) has the molecular formula C16H27FIN3O and a molecular weight of 423.31 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
PubChem CID111780566
Molecular FormulaC16H27FIN3O
Molecular Weight423.31 g/mol
Exact Mass423.12
IUPAC Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
SMILESCCCCCN/C(=N\C)NCc1ccc(F)c(COC)c1.I
InChIInChI=1S/C16H26FN3O.HI/c1-4-5-6-9-19-16(18-2)20-11-13-7-8-15(17)14(10-13)12-21-3;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,18,19,20);1H
InChIKeyQDIRMKGHXUZCCO-UHFFFAOYSA-N
XLogP3.45
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-heptan-2-yl-2-methylguanidine
CID 111782087
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111787120
1-[(3-chloro-4-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111129552
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111786672
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111786400
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111787711
1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111781546
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111782340
1-[(3-fluorophenyl)methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111128366
1-butyl-3-[(4-ethoxy-3-fluorophenyl)methyl]-2-methylguanidine
CID 111833163

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide (CID 111780566) is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide.
What is the SMILES notation for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The canonical SMILES for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide is CCCCCN/C(=N\C)NCc1ccc(F)c(COC)c1.I.
What is the InChIKey of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide?
The InChIKey is QDIRMKGHXUZCCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O.HI/c1-4-5-6-9-19-16(18-2)20-11-13-7-8-15(17)14(10-13)12-21-3;/h7-8,10H,4-6,9,11-12H2,1-3H3,(H2,18,19,20);1H.
What are the key properties of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide?
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide has a molecular weight of 423.31 g/mol, XLogP of 3.45, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide is sourced from PubChem (CID 111780566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).