1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine

C17H19FN4O2 — CID 111285901

IUPAC1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H19FN4O2/c1-19-17(21(2)12-14-6-3-7-15(18)9-14)20-11-13-5-4-8-16(10-13)22(23)24/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyJLDAHSUMKVKVAW-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.94
Rot. Bonds5

About 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine

1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111285901) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111285901
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(/NCc1cccc([N+](=O)[O-])c1)N(C)Cc1cccc(F)c1
InChIInChI=1S/C17H19FN4O2/c1-19-17(21(2)12-14-6-3-7-15(18)9-14)20-11-13-5-4-8-16(10-13)22(23)24/h3-10H,11-12H2,1-2H3,(H,19,20)
InChIKeyJLDAHSUMKVKVAW-UHFFFAOYSA-N
XLogP2.94
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.94
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111367855
1-[(4-ethoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111275259
1,2-dimethyl-1-[(2-methylphenyl)methyl]-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111287208
1-[(2-methoxyphenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111282110
1-[(5-chlorothiophen-2-yl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111363222
1-[(3-fluorophenyl)methyl]-3-[[3-(methanesulfonamido)phenyl]methyl]-1,2-dimethylguanidine
CID 119131430
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111285351
4-[[[N-[(3-fluorophenyl)methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]-N-methylbenzamide
CID 111284949
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111286132
3-[2-(3-fluorophenyl)ethyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 111286469
3-[[3-[2-(dimethylamino)ethoxy]phenyl]methyl]-1-[(3-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111286314
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-prop-2-enylguanidine
CID 111285531

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111285901) is 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(/NCc1cccc([N+](=O)[O-])c1)N(C)Cc1cccc(F)c1.
What is the InChIKey of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is JLDAHSUMKVKVAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-19-17(21(2)12-14-6-3-7-15(18)9-14)20-11-13-5-4-8-16(10-13)22(23)24/h3-10H,11-12H2,1-2H3,(H,19,20).
What are the key properties of 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 330.36 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluorophenyl)methyl]-1,2-dimethyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111285901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).