1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

C19H26FIN4 — CID 111245370

IUPAC1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1ccc(N(C)C)c(F)c1.I
InChIInChI=1S/C19H25FN4.HI/c1-14-5-7-15(8-6-14)12-22-19(21-2)23-13-16-9-10-18(24(3)4)17(20)11-16;/h5-11H,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyWHLRFBZSNDHKCD-UHFFFAOYSA-N
MW456.35 g/mol
LogP3.68
Rot. Bonds5

About 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide

1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (PubChem CID 111245370) has the molecular formula C19H26FIN4 and a molecular weight of 456.35 g/mol. Its IUPAC name is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
PubChem CID111245370
Molecular FormulaC19H26FIN4
Molecular Weight456.35 g/mol
Exact Mass456.12
IUPAC Name1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc(C)cc1)NCc1ccc(N(C)C)c(F)c1.I
InChIInChI=1S/C19H25FN4.HI/c1-14-5-7-15(8-6-14)12-22-19(21-2)23-13-16-9-10-18(24(3)4)17(20)11-16;/h5-11H,12-13H2,1-4H3,(H2,21,22,23);1H
InChIKeyWHLRFBZSNDHKCD-UHFFFAOYSA-N
XLogP3.68
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.35
LogP ≤ 53.68
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-butyl-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111150855
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(thiophen-3-ylmethyl)guanidine
CID 111940767
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111893577
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-(3-methoxypropyl)-2-methylguanidine;hydroiodide
CID 110974222
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111963014
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111417014
1-[(4-ethoxy-3-fluorophenyl)methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111833330
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707785
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109444844
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methylguanidine;hydroiodide
CID 111866005
1-[[[N-[[4-(dimethylamino)-3-fluorophenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]-N,N-dimethylcyclopentane-1-carboxamide;hydroiodide
CID 111570828
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850906

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide (CID 111245370) is 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc(C)cc1)NCc1ccc(N(C)C)c(F)c1.I.
What is the InChIKey of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
The InChIKey is WHLRFBZSNDHKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25FN4.HI/c1-14-5-7-15(8-6-14)12-22-19(21-2)23-13-16-9-10-18(24(3)4)17(20)11-16;/h5-11H,12-13H2,1-4H3,(H2,21,22,23);1H.
What are the key properties of 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide?
1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide has a molecular weight of 456.35 g/mol, XLogP of 3.68, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(dimethylamino)-3-fluorophenyl]methyl]-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111245370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).