1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

C16H22FN5 — CID 111853238

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCn1ccnc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C16H22FN5/c1-13-10-14(4-5-15(13)17)11-21-16(18-2)20-6-3-8-22-9-7-19-12-22/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H2,18,20,21)
InChIKeyPZEFGPLRBRXNHV-UHFFFAOYSA-N
MW303.39 g/mol
LogP2.09
Rot. Bonds6

About 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine

1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (PubChem CID 111853238) has the molecular formula C16H22FN5 and a molecular weight of 303.39 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
PubChem CID111853238
Molecular FormulaC16H22FN5
Molecular Weight303.39 g/mol
Exact Mass303.19
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
SMILESC/N=C(\NCCCn1ccnc1)NCc1ccc(F)c(C)c1
InChIInChI=1S/C16H22FN5/c1-13-10-14(4-5-15(13)17)11-21-16(18-2)20-6-3-8-22-9-7-19-12-22/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H2,18,20,21)
InChIKeyPZEFGPLRBRXNHV-UHFFFAOYSA-N
XLogP2.09
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.39
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111853561
N-[(4-fluoro-3-methylphenyl)methyl]-3-imidazol-1-ylpropan-1-amine
CID 62122292
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111846534
1-butyl-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111151501
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-(2-pyrazol-1-ylethyl)guanidine;hydroiodide
CID 111853679
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[[4-(2,2,2-trifluoroethoxy)phenyl]methyl]guanidine;hydroiodide
CID 111871302
1-[4-(diethylamino)butyl]-3-[(4-fluoro-3-methylphenyl)methyl]-2-methylguanidine
CID 111854346
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 63212783
1-[(4-fluoro-3-methylphenyl)methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111226644
1-(3-imidazol-1-ylpropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111135289
1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421173
1-(3-imidazol-1-ylpropyl)-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953898

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine (CID 111853238) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is C/N=C(\NCCCn1ccnc1)NCc1ccc(F)c(C)c1.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
The InChIKey is PZEFGPLRBRXNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22FN5/c1-13-10-14(4-5-15(13)17)11-21-16(18-2)20-6-3-8-22-9-7-19-12-22/h4-5,7,9-10,12H,3,6,8,11H2,1-2H3,(H2,18,20,21).
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine?
1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine has a molecular weight of 303.39 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine is sourced from PubChem (CID 111853238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).