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

C17H20FIN4O2 — CID 111361806

IUPAC1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C17H19FN4O2.HI/c1-19-17(20-10-9-14-6-2-3-8-16(14)18)21-12-13-5-4-7-15(11-13)22(23)24;/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyPOYZCOAKLMCNGP-UHFFFAOYSA-N
MW458.28 g/mol
LogP3.26
Rot. Bonds6

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

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (PubChem CID 111361806) has the molecular formula C17H20FIN4O2 and a molecular weight of 458.28 g/mol. Its IUPAC name is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
PubChem CID111361806
Molecular FormulaC17H20FIN4O2
Molecular Weight458.28 g/mol
Exact Mass458.06
IUPAC Name1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCc1ccccc1F)NCc1cccc([N+](=O)[O-])c1.I
InChIInChI=1S/C17H19FN4O2.HI/c1-19-17(20-10-9-14-6-2-3-8-16(14)18)21-12-13-5-4-7-15(11-13)22(23)24;/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21);1H
InChIKeyPOYZCOAKLMCNGP-UHFFFAOYSA-N
XLogP3.26
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.28
LogP ≤ 53.26
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-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111230021
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111972382
1-[(2-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111266624
1-[(3-fluoro-4-methoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111361819
2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349714
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111590071
1-[(3,4-dimethoxyphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111202085
1-[[4-fluoro-3-(methoxymethyl)phenyl]methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111785932
1-[(2-fluorophenyl)methyl]-2-methyl-3-[4-(4-nitrophenyl)butyl]guanidine;hydroiodide
CID 111764690
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
1-[2-(2-fluorophenyl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111266097

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide (CID 111361806) is 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is C/N=C(\NCCc1ccccc1F)NCc1cccc([N+](=O)[O-])c1.I.
What is the InChIKey of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
The InChIKey is POYZCOAKLMCNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2.HI/c1-19-17(20-10-9-14-6-2-3-8-16(14)18)21-12-13-5-4-7-15(11-13)22(23)24;/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21);1H.
What are the key properties of 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide?
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide has a molecular weight of 458.28 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111361806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).