2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine

C20H19FN4O3 — CID 136924467

IUPAC2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
SMILESO=[N+]([O-])c1ccc(CN/C(=N/Cc2ccc(F)cc2)NCc2ccco2)cc1
InChIInChI=1S/C20H19FN4O3/c21-17-7-3-15(4-8-17)12-22-20(24-14-19-2-1-11-28-19)23-13-16-5-9-18(10-6-16)25(26)27/h1-11H,12-14H2,(H2,22,23,24)
InChIKeyRAIPMHZMUXZKPV-UHFFFAOYSA-N
MW382.40 g/mol
LogP3.76
Rot. Bonds7

About 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine

2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine (PubChem CID 136924467) has the molecular formula C20H19FN4O3 and a molecular weight of 382.40 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
PubChem CID136924467
Molecular FormulaC20H19FN4O3
Molecular Weight382.40 g/mol
Exact Mass382.14
IUPAC Name2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine
SMILESO=[N+]([O-])c1ccc(CN/C(=N/Cc2ccc(F)cc2)NCc2ccco2)cc1
InChIInChI=1S/C20H19FN4O3/c21-17-7-3-15(4-8-17)12-22-20(24-14-19-2-1-11-28-19)23-13-16-5-9-18(10-6-16)25(26)27/h1-11H,12-14H2,(H2,22,23,24)
InChIKeyRAIPMHZMUXZKPV-UHFFFAOYSA-N
XLogP3.76
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.40
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]-3-(2-phenylethyl)guanidine
CID 111491220
1-(furan-2-ylmethyl)-2-[(3-methoxyphenyl)methyl]-3-[(4-nitrophenyl)methyl]guanidine
CID 111541514
2-[[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111544352
1-(furan-2-ylmethyl)-3-(2-morpholin-4-ylpropyl)-2-[(4-nitrophenyl)methyl]guanidine
CID 111538012
1-[(4-fluorophenyl)methyl]-3-[2-(furan-2-yl)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111233478
1-[3-(3,5-dimethylpyrazol-1-yl)propyl]-3-(furan-2-ylmethyl)-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111541771
2-[(4-fluorophenyl)methyl]-1-(3-morpholin-4-ylpropyl)-3-[(4-nitrophenyl)methyl]guanidine
CID 136924101
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
N-(furan-2-ylmethyl)-4-hydroxy-N'-[(4-nitrophenyl)methyl]piperidine-1-carboximidamide;hydroiodide
CID 111542321
1-[(2,5-difluorophenyl)methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111901666
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938785
methyl 1-[N-(furan-2-ylmethyl)-N'-[(4-nitrophenyl)methyl]carbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111541539

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine (CID 136924467) is 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine is O=[N+]([O-])c1ccc(CN/C(=N/Cc2ccc(F)cc2)NCc2ccco2)cc1.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine?
The InChIKey is RAIPMHZMUXZKPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN4O3/c21-17-7-3-15(4-8-17)12-22-20(24-14-19-2-1-11-28-19)23-13-16-5-9-18(10-6-16)25(26)27/h1-11H,12-14H2,(H2,22,23,24).
What are the key properties of 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine?
2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine has a molecular weight of 382.40 g/mol, XLogP of 3.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-[(4-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 136924467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).