1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

C17H20FIN4O2 — CID 111853517

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C17H19FN4O2.HI/c1-12-9-14(5-8-16(12)18)11-21-17(19-2)20-10-13-3-6-15(7-4-13)22(23)24;/h3-9H,10-11H2,1-2H3,(H2,19,20,21);1H
InChIKeySPNBGQYWODLBHW-UHFFFAOYSA-N
MW458.28 g/mol
LogP3.53
Rot. Bonds5

About 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide

1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111853517) has the molecular formula C17H20FIN4O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111853517
Molecular FormulaC17H20FIN4O2
Molecular Weight458.28 g/mol
Exact Mass458.06
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C17H19FN4O2.HI/c1-12-9-14(5-8-16(12)18)11-21-17(19-2)20-10-13-3-6-15(7-4-13)22(23)24;/h3-9H,10-11H2,1-2H3,(H2,19,20,21);1H
InChIKeySPNBGQYWODLBHW-UHFFFAOYSA-N
XLogP3.53
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
1-[(4-fluoro-3-methylphenyl)methyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111232004
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(2-nitrophenyl)methyl]guanidine
CID 111853226
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-[(4-fluoro-3-methylphenyl)methyl]-2,3-dimethylguanidine;hydroiodide
CID 110893194
1-ethyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111853632
1-[[4-(dimethylsulfamoyl)phenyl]methyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111852955
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-[(4-chlorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine;hydroiodide
CID 111131377
4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111853006
N-[4-[[[N-[(4-fluoro-3-methylphenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]-2-methylpropanamide;hydroiodide
CID 111852949

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide (CID 111853517) is 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccc([N+](=O)[O-])cc1)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is SPNBGQYWODLBHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2.HI/c1-12-9-14(5-8-16(12)18)11-21-17(19-2)20-10-13-3-6-15(7-4-13)22(23)24;/h3-9H,10-11H2,1-2H3,(H2,19,20,21);1H.
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide?
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 458.28 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111853517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).