1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine

C19H21FN4 — CID 111521713

IUPAC1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C)cc1C)NCc1cc(C#N)ccc1F
InChIInChI=1S/C19H21FN4/c1-13-4-6-16(14(2)8-13)11-23-19(22-3)24-12-17-9-15(10-21)5-7-18(17)20/h4-9H,11-12H2,1-3H3,(H2,22,23,24)
InChIKeyWVNMFJAFPQTKPH-UHFFFAOYSA-N
MW324.40 g/mol
LogP3.18
Rot. Bonds4

About 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine

1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine (PubChem CID 111521713) has the molecular formula C19H21FN4 and a molecular weight of 324.40 g/mol. Its IUPAC name is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
PubChem CID111521713
Molecular FormulaC19H21FN4
Molecular Weight324.40 g/mol
Exact Mass324.18
IUPAC Name1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(C)cc1C)NCc1cc(C#N)ccc1F
InChIInChI=1S/C19H21FN4/c1-13-4-6-16(14(2)8-13)11-23-19(22-3)24-12-17-9-15(10-21)5-7-18(17)20/h4-9H,11-12H2,1-3H3,(H2,22,23,24)
InChIKeyWVNMFJAFPQTKPH-UHFFFAOYSA-N
XLogP3.18
TPSA60.21 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111988030
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111498487
1-[(4-chlorophenyl)methyl]-3-[(5-cyano-2-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111498246
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(4-methylpentyl)guanidine
CID 111521609
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111521588
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111498868
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111498354
N-tert-butyl-2-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111498902
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111521610
N-tert-butyl-2-[[N-[(5-cyano-2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111498901
1-[(5-cyano-2-fluorophenyl)methyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111985497
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111937740

Frequently Asked Questions

What is the IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The IUPAC name of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine (CID 111521713) is 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine.
What is the SMILES notation for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The canonical SMILES for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine is C/N=C(\NCc1ccc(C)cc1C)NCc1cc(C#N)ccc1F.
What is the InChIKey of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
The InChIKey is WVNMFJAFPQTKPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21FN4/c1-13-4-6-16(14(2)8-13)11-23-19(22-3)24-12-17-9-15(10-21)5-7-18(17)20/h4-9H,11-12H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine?
1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine has a molecular weight of 324.40 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-cyano-2-fluorophenyl)methyl]-3-[(2,4-dimethylphenyl)methyl]-2-methylguanidine is sourced from PubChem (CID 111521713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).