1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

C19H26FN5 — CID 111256995

IUPAC1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NC1CCC(C)CC1
InChIInChI=1S/C19H26FN5/c1-14-3-6-16(7-4-14)24-19(21-2)23-12-15-5-8-18(17(20)11-15)25-10-9-22-13-25/h5,8-11,13-14,16H,3-4,6-7,12H2,1-2H3,(H2,21,23,24)
InChIKeyTYPMZBKMMHCFKC-UHFFFAOYSA-N
MW343.45 g/mol
LogP3.26
Rot. Bonds4

About 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine

1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (PubChem CID 111256995) has the molecular formula C19H26FN5 and a molecular weight of 343.45 g/mol. Its IUPAC name is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.

Molecular Properties

Compound Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
PubChem CID111256995
Molecular FormulaC19H26FN5
Molecular Weight343.45 g/mol
Exact Mass343.22
IUPAC Name1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine
SMILESC/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NC1CCC(C)CC1
InChIInChI=1S/C19H26FN5/c1-14-3-6-16(7-4-14)24-19(21-2)23-12-15-5-8-18(17(20)11-15)25-10-9-22-13-25/h5,8-11,13-14,16H,3-4,6-7,12H2,1-2H3,(H2,21,23,24)
InChIKeyTYPMZBKMMHCFKC-UHFFFAOYSA-N
XLogP3.26
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 53.26
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'}

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Related Compounds

1-cyclohexyl-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 110957039
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 111956087
1-(3-ethoxypropyl)-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111224813
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-[2-(2-fluorophenyl)ethyl]-2-methylguanidine
CID 111362379
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416442
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(1-methoxypropan-2-yl)-2-methylguanidine
CID 111237647
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylsulfanylbutyl)guanidine
CID 111626868
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-3-(furan-2-ylmethyl)-2-methylguanidine;hydroiodide
CID 110934606
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine
CID 111534630
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111321381
1-[2-(3-chlorophenyl)ethyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111358313
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-3-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 109430870

Frequently Asked Questions

What is the IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The IUPAC name of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine (CID 111256995) is 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine.
What is the SMILES notation for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The canonical SMILES for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is C/N=C(\NCc1ccc(-n2ccnc2)c(F)c1)NC1CCC(C)CC1.
What is the InChIKey of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
The InChIKey is TYPMZBKMMHCFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26FN5/c1-14-3-6-16(7-4-14)24-19(21-2)23-12-15-5-8-18(17(20)11-15)25-10-9-22-13-25/h5,8-11,13-14,16H,3-4,6-7,12H2,1-2H3,(H2,21,23,24).
What are the key properties of 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine?
1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine has a molecular weight of 343.45 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-fluoro-4-imidazol-1-ylphenyl)methyl]-2-methyl-3-(4-methylcyclohexyl)guanidine is sourced from PubChem (CID 111256995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).