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

C18H31FIN3O2 — CID 111787120

IUPAC1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(F)c(COC)c1.I
InChIInChI=1S/C18H30FN3O2.HI/c1-14(2)12-24-9-5-8-21-18(20-3)22-11-15-6-7-17(19)16(10-15)13-23-4;/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyOXVDGMVNUVRXDJ-UHFFFAOYSA-N
MW467.37 g/mol
LogP3.32
Rot. Bonds10

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

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (PubChem CID 111787120) has the molecular formula C18H31FIN3O2 and a molecular weight of 467.37 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
PubChem CID111787120
Molecular FormulaC18H31FIN3O2
Molecular Weight467.37 g/mol
Exact Mass467.14
IUPAC Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
SMILESC/N=C(\NCCCOCC(C)C)NCc1ccc(F)c(COC)c1.I
InChIInChI=1S/C18H30FN3O2.HI/c1-14(2)12-24-9-5-8-21-18(20-3)22-11-15-6-7-17(19)16(10-15)13-23-4;/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H2,20,21,22);1H
InChIKeyOXVDGMVNUVRXDJ-UHFFFAOYSA-N
XLogP3.32
TPSA54.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.37
LogP ≤ 53.32
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

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111780566
1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401320
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111782340
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(2-methylpropoxy)ethyl]guanidine;hydroiodide
CID 111846772
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111786672
2-methyl-1-[3-(2-methylpropoxy)propyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111401024
1-[(3-bromo-4-methoxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402619
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111401906
1-[[4-(4-ethylpiperazin-1-yl)-3-fluorophenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide
CID 111768582
1-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine
CID 111402035
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111786400

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide (CID 111787120) is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC(C)C)NCc1ccc(F)c(COC)c1.I.
What is the InChIKey of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
The InChIKey is OXVDGMVNUVRXDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30FN3O2.HI/c1-14(2)12-24-9-5-8-21-18(20-3)22-11-15-6-7-17(19)16(10-15)13-23-4;/h6-7,10,14H,5,8-9,11-13H2,1-4H3,(H2,20,21,22);1H.
What are the key properties of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide?
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide has a molecular weight of 467.37 g/mol, XLogP of 3.32, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[3-(2-methylpropoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111787120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).