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

C18H22ClFIN3O — CID 111781546

IUPAC1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(COC)c1)NCc1ccccc1Cl.I
InChIInChI=1S/C18H21ClFN3O.HI/c1-21-18(23-11-14-5-3-4-6-16(14)19)22-10-13-7-8-17(20)15(9-13)12-24-2;/h3-9H,10-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyUNMNZBOAYILFDA-UHFFFAOYSA-N
MW477.75 g/mol
LogP4.11
Rot. Bonds6

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

1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111781546) has the molecular formula C18H22ClFIN3O and a molecular weight of 477.75 g/mol. Its IUPAC name is 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111781546
Molecular FormulaC18H22ClFIN3O
Molecular Weight477.75 g/mol
Exact Mass477.05
IUPAC Name1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(/NCc1ccc(F)c(COC)c1)NCc1ccccc1Cl.I
InChIInChI=1S/C18H21ClFN3O.HI/c1-21-18(23-11-14-5-3-4-6-16(14)19)22-10-13-7-8-17(20)15(9-13)12-24-2;/h3-9H,10-12H2,1-2H3,(H2,21,22,23);1H
InChIKeyUNMNZBOAYILFDA-UHFFFAOYSA-N
XLogP4.11
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.75
LogP ≤ 54.11
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-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932
1-[(2-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111175183
1-[(4-chlorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 111131943
1-[(2-fluorophenyl)methyl]-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111265236
1-[(2-chlorophenyl)methyl]-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111175564
1-[(2-chlorophenyl)methyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111173878
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-pentylguanidine;hydroiodide
CID 111780566
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111787711
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111785024
1-benzyl-3-[(2-chlorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 110953529
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methyl-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111782340

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111781546) is 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCc1ccc(F)c(COC)c1)NCc1ccccc1Cl.I.
What is the InChIKey of 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is UNMNZBOAYILFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClFN3O.HI/c1-21-18(23-11-14-5-3-4-6-16(14)19)22-10-13-7-8-17(20)15(9-13)12-24-2;/h3-9H,10-12H2,1-2H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 477.75 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chlorophenyl)methyl]-3-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111781546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).