1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

C20H22FN5 — CID 111307826

IUPAC1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(-c2ccccc2)[nH]1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN5/c1-22-20(26(2)14-15-8-10-17(21)11-9-15)24-13-19-23-12-18(25-19)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyWPZOJKMYWOJGPK-UHFFFAOYSA-N
MW351.43 g/mol
LogP3.42
Rot. Bonds5

About 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine

1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (PubChem CID 111307826) has the molecular formula C20H22FN5 and a molecular weight of 351.43 g/mol. Its IUPAC name is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
PubChem CID111307826
Molecular FormulaC20H22FN5
Molecular Weight351.43 g/mol
Exact Mass351.19
IUPAC Name1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine
SMILESC/N=C(\NCc1ncc(-c2ccccc2)[nH]1)N(C)Cc1ccc(F)cc1
InChIInChI=1S/C20H22FN5/c1-22-20(26(2)14-15-8-10-17(21)11-9-15)24-13-19-23-12-18(25-19)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyWPZOJKMYWOJGPK-UHFFFAOYSA-N
XLogP3.42
TPSA56.31 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.42
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-[(4-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111233212
1-benzyl-3-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 110951200
1-[(3-fluorophenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111877888
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(6-methyl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 119132067
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111307644
2-methyl-1-[(5-phenyl-1H-imidazol-2-yl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420412
3-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine
CID 119132066
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111307712
1-[(4-methoxyphenyl)methyl]-2-methyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine;hydroiodide
CID 111182238
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111307187
3-[[2-(dimethylamino)-4-pyridinyl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307553
3-[[1-(difluoromethyl)imidazol-2-yl]methyl]-1-[(4-fluorophenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 111307587

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The IUPAC name of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine (CID 111307826) is 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine.
What is the SMILES notation for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The canonical SMILES for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is C/N=C(\NCc1ncc(-c2ccccc2)[nH]1)N(C)Cc1ccc(F)cc1.
What is the InChIKey of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
The InChIKey is WPZOJKMYWOJGPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5/c1-22-20(26(2)14-15-8-10-17(21)11-9-15)24-13-19-23-12-18(25-19)16-6-4-3-5-7-16/h3-12H,13-14H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine?
1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine has a molecular weight of 351.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-fluorophenyl)methyl]-1,2-dimethyl-3-[(5-phenyl-1H-imidazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111307826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).