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

C22H34FIN6 — CID 111700858

IUPAC1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCCCC1)NCCn1cnnc1CC.I
InChIInChI=1S/C22H33FN6.HI/c1-3-20-28-27-17-29(20)15-14-25-21(24-4-2)26-16-22(12-6-5-7-13-22)18-8-10-19(23)11-9-18;/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,26);1H
InChIKeySVZSLVYMVGKJIL-UHFFFAOYSA-N
MW528.46 g/mol
LogP4.05
Rot. Bonds8

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

1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide (PubChem CID 111700858) has the molecular formula C22H34FIN6 and a molecular weight of 528.46 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide
PubChem CID111700858
Molecular FormulaC22H34FIN6
Molecular Weight528.46 g/mol
Exact Mass528.19
IUPAC Name1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2ccc(F)cc2)CCCCC1)NCCn1cnnc1CC.I
InChIInChI=1S/C22H33FN6.HI/c1-3-20-28-27-17-29(20)15-14-25-21(24-4-2)26-16-22(12-6-5-7-13-22)18-8-10-19(23)11-9-18;/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,26);1H
InChIKeySVZSLVYMVGKJIL-UHFFFAOYSA-N
XLogP4.05
TPSA67.13 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-3-[[1-(4-fluorophenyl)cyclopentyl]methyl]-2-methylguanidine
CID 111701551
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111701208
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-[3-(trifluoromethyl)phenyl]cyclopropyl]methyl]guanidine;hydroiodide
CID 111700172
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-methyl-4-piperidin-1-ylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111989266
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine
CID 111509911
2-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111698514
1-ethyl-2-[[1-(4-fluorophenyl)cyclopentyl]methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111146886
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[4-(2-methylphenyl)oxan-4-yl]methyl]guanidine
CID 111700499
2-(1-adamantylmethyl)-1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine
CID 111513514
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-(2-methyl-2-piperidin-1-ylpropyl)guanidine;hydroiodide
CID 111515556
2-[[ethylamino-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111517355
1-ethyl-2-(2-ethylbutyl)-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]guanidine;hydroiodide
CID 111990070

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide (CID 111700858) is 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCCCC1)NCCn1cnnc1CC.I.
What is the InChIKey of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide?
The InChIKey is SVZSLVYMVGKJIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN6.HI/c1-3-20-28-27-17-29(20)15-14-25-21(24-4-2)26-16-22(12-6-5-7-13-22)18-8-10-19(23)11-9-18;/h8-11,17H,3-7,12-16H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide has a molecular weight of 528.46 g/mol, XLogP of 4.05, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-[[1-(4-fluorophenyl)cyclohexyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111700858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).