1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

C21H25FIN5 — CID 111853561

IUPAC1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2)c1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C21H24FN5.HI/c1-16-10-18(6-7-20(16)22)13-26-21(23-2)25-12-17-4-3-5-19(11-17)14-27-9-8-24-15-27;/h3-11,15H,12-14H2,1-2H3,(H2,23,25,26);1H
InChIKeyQYDCXXRBXXIMSU-UHFFFAOYSA-N
MW493.37 g/mol
LogP3.86
Rot. Bonds6

About 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide

1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111853561) has the molecular formula C21H25FIN5 and a molecular weight of 493.37 g/mol. Its IUPAC name is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

Compound Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
PubChem CID111853561
Molecular FormulaC21H25FIN5
Molecular Weight493.37 g/mol
Exact Mass493.11
IUPAC Name1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
SMILESC/N=C(\NCc1cccc(Cn2ccnc2)c1)NCc1ccc(F)c(C)c1.I
InChIInChI=1S/C21H24FN5.HI/c1-16-10-18(6-7-20(16)22)13-26-21(23-2)25-12-17-4-3-5-19(11-17)14-27-9-8-24-15-27;/h3-11,15H,12-14H2,1-2H3,(H2,23,25,26);1H
InChIKeyQYDCXXRBXXIMSU-UHFFFAOYSA-N
XLogP3.86
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.37
LogP ≤ 53.86
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': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(4-chlorophenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine
CID 111131939
1-[(3-fluoro-4-methylphenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111846534
1-[(4-fluoro-3-methylphenyl)methyl]-3-(3-imidazol-1-ylpropyl)-2-methylguanidine
CID 111853238
1-[2-(3-chlorophenyl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111357533
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110939355
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109432298
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine
CID 111295451
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111954403
1-[(2,5-difluorophenyl)methyl]-3-[[4-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111902398
1-[2-(furan-2-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111353507
1-[2-(cyclohexen-1-yl)ethyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111208663
1-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192192

Frequently Asked Questions

What is the IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The IUPAC name of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide (CID 111853561) is 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide.
What is the SMILES notation for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The canonical SMILES for 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccc(Cn2ccnc2)c1)NCc1ccc(F)c(C)c1.I.
What is the InChIKey of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
The InChIKey is QYDCXXRBXXIMSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5.HI/c1-16-10-18(6-7-20(16)22)13-26-21(23-2)25-12-17-4-3-5-19(11-17)14-27-9-8-24-15-27;/h3-11,15H,12-14H2,1-2H3,(H2,23,25,26);1H.
What are the key properties of 1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide?
1-[(4-fluoro-3-methylphenyl)methyl]-3-[[3-(imidazol-1-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 493.37 g/mol, XLogP of 3.86, 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-ylmethyl)phenyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111853561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).