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

C17H19FN4O2 — CID 111230021

IUPAC1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN4O2/c1-19-17(20-10-9-13-5-7-15(18)8-6-13)21-12-14-3-2-4-16(11-14)22(23)24/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyHVWAFYIOSGLLJZ-UHFFFAOYSA-N
MW330.36 g/mol
LogP2.64
Rot. Bonds6

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

1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (PubChem CID 111230021) has the molecular formula C17H19FN4O2 and a molecular weight of 330.36 g/mol. Its IUPAC name is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.

Molecular Properties

Compound Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
PubChem CID111230021
Molecular FormulaC17H19FN4O2
Molecular Weight330.36 g/mol
Exact Mass330.15
IUPAC Name1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
SMILESC/N=C(\NCCc1ccc(F)cc1)NCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H19FN4O2/c1-19-17(20-10-9-13-5-7-15(18)8-6-13)21-12-14-3-2-4-16(11-14)22(23)24/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21)
InChIKeyHVWAFYIOSGLLJZ-UHFFFAOYSA-N
XLogP2.64
TPSA79.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.36
LogP ≤ 52.64
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111361806
1-[2-(5-fluoro-1H-indol-3-yl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111972382
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111311266
1-[2-(3-methoxy-4-methylphenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111590071
2-methyl-1-[(3-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111349714
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111230270
1-[2-(4-fluorophenyl)ethyl]-3-[(4-fluorophenyl)methyl]-2-methylguanidine
CID 111228815
1-[[3-(dimethylamino)phenyl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111230867
1-[(4-fluorophenyl)methyl]-2-methyl-3-[(4-nitrophenyl)methyl]guanidine;hydroiodide
CID 111233126
2-methyl-1-(5-methylhexyl)-3-[(3-nitrophenyl)methyl]guanidine
CID 111580397
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111248102
2-methyl-1-(4-methylsulfanylbutyl)-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 111629363

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The IUPAC name of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine (CID 111230021) is 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine.
What is the SMILES notation for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The canonical SMILES for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is C/N=C(\NCCc1ccc(F)cc1)NCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
The InChIKey is HVWAFYIOSGLLJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O2/c1-19-17(20-10-9-13-5-7-15(18)8-6-13)21-12-14-3-2-4-16(11-14)22(23)24/h2-8,11H,9-10,12H2,1H3,(H2,19,20,21).
What are the key properties of 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine?
1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine has a molecular weight of 330.36 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-fluorophenyl)ethyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine is sourced from PubChem (CID 111230021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).