1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

C22H32FN5 — CID 111950943

IUPAC1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C22H32FN5/c1-16-20(17(2)28(4)27-16)14-25-21(24-3)26-15-22(12-6-5-7-13-22)18-8-10-19(23)11-9-18/h8-11H,5-7,12-15H2,1-4H3,(H2,24,25,26)
InChIKeyZFEPAFDDJBHDOD-UHFFFAOYSA-N
MW385.53 g/mol
LogP3.74
Rot. Bonds5

About 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (PubChem CID 111950943) has the molecular formula C22H32FN5 and a molecular weight of 385.53 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
PubChem CID111950943
Molecular FormulaC22H32FN5
Molecular Weight385.53 g/mol
Exact Mass385.26
IUPAC Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2ccc(F)cc2)CCCCC1
InChIInChI=1S/C22H32FN5/c1-16-20(17(2)28(4)27-16)14-25-21(24-3)26-15-22(12-6-5-7-13-22)18-8-10-19(23)11-9-18/h8-11H,5-7,12-15H2,1-4H3,(H2,24,25,26)
InChIKeyZFEPAFDDJBHDOD-UHFFFAOYSA-N
XLogP3.74
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.53
LogP ≤ 53.74
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-[[1-(4-chlorophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952109
1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952672
1-[[1-(3-bromophenyl)cyclobutyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952940
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111953750
1-[(1-hydroxycyclohexyl)methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 119153048
1-[[4-(4-methoxyphenyl)oxan-4-yl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111952356
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952605
2-methyl-1-[[1-(2-methylphenyl)cyclopropyl]methyl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951372
1-[[1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852774
1-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111701551
1-(4-fluorophenyl)-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]cyclopropane-1-carboxamide
CID 110437942
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982525

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine (CID 111950943) is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is C/N=C(\NCc1c(C)nn(C)c1C)NCC1(c2ccc(F)cc2)CCCCC1.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
The InChIKey is ZFEPAFDDJBHDOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN5/c1-16-20(17(2)28(4)27-16)14-25-21(24-3)26-15-22(12-6-5-7-13-22)18-8-10-19(23)11-9-18/h8-11H,5-7,12-15H2,1-4H3,(H2,24,25,26).
What are the key properties of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine?
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine has a molecular weight of 385.53 g/mol, XLogP of 3.74, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine is sourced from PubChem (CID 111950943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).