1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

C20H29FIN5 — CID 111953750

IUPAC1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NCC1(c2ccc(F)cc2)CCCCC1.I
InChIInChI=1S/C20H28FN5.HI/c1-22-19(23-14-18-10-13-25-26(18)2)24-15-20(11-4-3-5-12-20)16-6-8-17(21)9-7-16;/h6-10,13H,3-5,11-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyGJJIBXXLRUJAPF-UHFFFAOYSA-N
MW485.39 g/mol
LogP3.74
Rot. Bonds5

About 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide

1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111953750) has the molecular formula C20H29FIN5 and a molecular weight of 485.39 g/mol. Its IUPAC name is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
PubChem CID111953750
Molecular FormulaC20H29FIN5
Molecular Weight485.39 g/mol
Exact Mass485.15
IUPAC Name1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
SMILESC/N=C(\NCc1ccnn1C)NCC1(c2ccc(F)cc2)CCCCC1.I
InChIInChI=1S/C20H28FN5.HI/c1-22-19(23-14-18-10-13-25-26(18)2)24-15-20(11-4-3-5-12-20)16-6-8-17(21)9-7-16;/h6-10,13H,3-5,11-12,14-15H2,1-2H3,(H2,22,23,24);1H
InChIKeyGJJIBXXLRUJAPF-UHFFFAOYSA-N
XLogP3.74
TPSA54.24 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.39
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111639521
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111950943
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-[[1-[3-(trifluoromethyl)phenyl]cyclobutyl]methyl]guanidine
CID 111687382
1-[(1-ethylcyclobutyl)methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine
CID 109470066
1-[[4-(4-fluorophenoxy)phenyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111954758
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methyl-3-prop-2-enylguanidine
CID 110982525
1-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methyl-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111586400
1-[[1-(4-methoxyphenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111707427
1-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-methylguanidine;hydroiodide
CID 111535681
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 111956312
1-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471903
2-methyl-1-[(2-methylpyrazol-3-yl)methyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111416838

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide (CID 111953750) is 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ccnn1C)NCC1(c2ccc(F)cc2)CCCCC1.I.
What is the InChIKey of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
The InChIKey is GJJIBXXLRUJAPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5.HI/c1-22-19(23-14-18-10-13-25-26(18)2)24-15-20(11-4-3-5-12-20)16-6-8-17(21)9-7-16;/h6-10,13H,3-5,11-12,14-15H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide?
1-[[1-(4-fluorophenyl)cyclohexyl]methyl]-2-methyl-3-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 485.39 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-[(2-methylpyrazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111953750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).