1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide

C14H23FIN3O — CID 111108952

IUPAC1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccc(F)c(COC)c1)NCC.I
InChIInChI=1S/C14H22FN3O.HI/c1-4-16-14(17-5-2)18-9-11-6-7-13(15)12(8-11)10-19-3;/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyONDLNFHFASNTHU-UHFFFAOYSA-N
MW395.26 g/mol
LogP2.67
Rot. Bonds6

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

1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111108952) has the molecular formula C14H23FIN3O and a molecular weight of 395.26 g/mol. Its IUPAC name is 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111108952
Molecular FormulaC14H23FIN3O
Molecular Weight395.26 g/mol
Exact Mass395.09
IUPAC Name1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
SMILESCCNC(=NCc1ccc(F)c(COC)c1)NCC.I
InChIInChI=1S/C14H22FN3O.HI/c1-4-16-14(17-5-2)18-9-11-6-7-13(15)12(8-11)10-19-3;/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,18);1H
InChIKeyONDLNFHFASNTHU-UHFFFAOYSA-N
XLogP2.67
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.26
LogP ≤ 52.67
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-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473260
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]guanidine;hydroiodide
CID 111782797
1-benzyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111546207
1-tert-butyl-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111547151
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781401
1-(3-ethoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111782612
1-(3-butoxypropyl)-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111783070
1-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109445492
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111784977
2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111108944
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine
CID 111779751
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(3-methoxypropyl)guanidine
CID 111826314

Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide (CID 111108952) is 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is CCNC(=NCc1ccc(F)c(COC)c1)NCC.I.
What is the InChIKey of 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is ONDLNFHFASNTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3O.HI/c1-4-16-14(17-5-2)18-9-11-6-7-13(15)12(8-11)10-19-3;/h6-8H,4-5,9-10H2,1-3H3,(H2,16,17,18);1H.
What are the key properties of 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide?
1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 395.26 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-2-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111108952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).