1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

C21H29FIN3O4 — CID 111786400

IUPAC1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)c(COC)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H28FN3O4.HI/c1-23-21(24-11-14-6-7-17(22)16(8-14)13-26-2)25-12-15-9-18(27-3)20(29-5)19(10-15)28-4;/h6-10H,11-13H2,1-5H3,(H2,23,24,25);1H
InChIKeyKBEPMQCGBJXITQ-UHFFFAOYSA-N
MW533.38 g/mol
LogP3.48
Rot. Bonds9

About 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide

1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (PubChem CID 111786400) has the molecular formula C21H29FIN3O4 and a molecular weight of 533.38 g/mol. Its IUPAC name is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
PubChem CID111786400
Molecular FormulaC21H29FIN3O4
Molecular Weight533.38 g/mol
Exact Mass533.12
IUPAC Name1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(F)c(COC)c1)NCc1cc(OC)c(OC)c(OC)c1.I
InChIInChI=1S/C21H28FN3O4.HI/c1-23-21(24-11-14-6-7-17(22)16(8-14)13-26-2)25-12-15-9-18(27-3)20(29-5)19(10-15)28-4;/h6-10H,11-13H2,1-5H3,(H2,23,24,25);1H
InChIKeyKBEPMQCGBJXITQ-UHFFFAOYSA-N
XLogP3.48
TPSA73.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.38
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111831601
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111376658
2-methyl-1,3-bis[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111376591
1-[(3-fluoro-4-hydroxyphenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111797199
1-[(4-chlorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111131644
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-pentylguanidine;hydroiodide
CID 111780566
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-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111361676
2-methyl-1-[(4-methylphenyl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 111243916
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111498868

Frequently Asked Questions

What is the IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide (CID 111786400) is 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(F)c(COC)c1)NCc1cc(OC)c(OC)c(OC)c1.I.
What is the InChIKey of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
The InChIKey is KBEPMQCGBJXITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O4.HI/c1-23-21(24-11-14-6-7-17(22)16(8-14)13-26-2)25-12-15-9-18(27-3)20(29-5)19(10-15)28-4;/h6-10H,11-13H2,1-5H3,(H2,23,24,25);1H.
What are the key properties of 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide?
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide has a molecular weight of 533.38 g/mol, XLogP of 3.48, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111786400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).