1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide

C19H24FIN4O2 — CID 111764690

IUPAC1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1F.I
InChIInChI=1S/C19H23FN4O2.HI/c1-21-19(23-14-16-7-2-3-8-18(16)20)22-13-5-4-6-15-9-11-17(12-10-15)24(25)26;/h2-3,7-12H,4-6,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyAVGOMMZVBSQYKR-UHFFFAOYSA-N
MW486.33 g/mol
LogP4.04
Rot. Bonds8

About 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide

1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (PubChem CID 111764690) has the molecular formula C19H24FIN4O2 and a molecular weight of 486.33 g/mol. Its IUPAC name is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
PubChem CID111764690
Molecular FormulaC19H24FIN4O2
Molecular Weight486.33 g/mol
Exact Mass486.09
IUPAC Name1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
SMILESC/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1F.I
InChIInChI=1S/C19H23FN4O2.HI/c1-21-19(23-14-16-7-2-3-8-18(16)20)22-13-5-4-6-15-9-11-17(12-10-15)24(25)26;/h2-3,7-12H,4-6,13-14H2,1H3,(H2,21,22,23);1H
InChIKeyAVGOMMZVBSQYKR-UHFFFAOYSA-N
XLogP4.04
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.33
LogP ≤ 54.04
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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-[(2-fluorophenyl)methyl]-2-methyl-3-[2-(4-nitroanilino)ethyl]guanidine
CID 111266983
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-propylguanidine
CID 111763509
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471467
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
2-methyl-1-[(2-nitrophenyl)methyl]-3-(3-phenylpropyl)guanidine
CID 111199548
2-methyl-1-[4-(4-nitrophenyl)butyl]-3-prop-2-enylguanidine
CID 111759371
1-[(2-fluorophenyl)methyl]-2-methyl-3-pentylguanidine
CID 111128251
1-[(2-chlorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111174467
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097
1-[(2-fluorophenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine;hydroiodide
CID 111626539
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126

Frequently Asked Questions

What is the IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The IUPAC name of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide (CID 111764690) is 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The canonical SMILES for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is C/N=C(/NCCCCc1ccc([N+](=O)[O-])cc1)NCc1ccccc1F.I.
What is the InChIKey of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
The InChIKey is AVGOMMZVBSQYKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23FN4O2.HI/c1-21-19(23-14-16-7-2-3-8-18(16)20)22-13-5-4-6-15-9-11-17(12-10-15)24(25)26;/h2-3,7-12H,4-6,13-14H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide?
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide has a molecular weight of 486.33 g/mol, XLogP of 4.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111764690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).