2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

C18H29F3IN5 — CID 109404902

IUPAC2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C18H28F3N5.HI/c1-4-22-17(23-12-15-6-5-7-16(24-15)26(2)3)25-14-10-8-13(9-11-14)18(19,20)21;/h5-7,13-14H,4,8-12H2,1-3H3,(H2,22,23,25);1H
InChIKeyJYQMZIIBJMFFLV-UHFFFAOYSA-N
MW499.36 g/mol
LogP3.94
Rot. Bonds5

About 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (PubChem CID 109404902) has the molecular formula C18H29F3IN5 and a molecular weight of 499.36 g/mol. Its IUPAC name is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
PubChem CID109404902
Molecular FormulaC18H29F3IN5
Molecular Weight499.36 g/mol
Exact Mass499.14
IUPAC Name2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCC(C(F)(F)F)CC1.I
InChIInChI=1S/C18H28F3N5.HI/c1-4-22-17(23-12-15-6-5-7-16(24-15)26(2)3)25-14-10-8-13(9-11-14)18(19,20)21;/h5-7,13-14H,4,8-12H2,1-3H3,(H2,22,23,25);1H
InChIKeyJYQMZIIBJMFFLV-UHFFFAOYSA-N
XLogP3.94
TPSA52.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.36
LogP ≤ 53.94
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

2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(4-methylcyclohexyl)guanidine;hydroiodide
CID 109401890
tert-butyl N-[4-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]cyclohexyl]carbamate;hydroiodide
CID 109405486
1-(1-cyclopropylpiperidin-4-yl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109404847
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1,3-diethylguanidine
CID 86780962
tert-butyl 3-[[N'-[[6-(dimethylamino)-2-pyridinyl]methyl]-N-ethylcarbamimidoyl]amino]azetidine-1-carboxylate;hydroiodide
CID 109466693
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438472
1-(1-benzyl-2-methylpiperidin-4-yl)-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine;hydroiodide
CID 109458083
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-(5-oxo-1-phenylpyrrolidin-3-yl)guanidine
CID 109405377
1-[1-(3,5-dimethoxyphenyl)pyrrolidin-3-yl]-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109406352
1-ethyl-3-(4-methylcyclohexyl)-2-[(6-methyl-2-pyridinyl)methyl]guanidine
CID 111256685
1-butyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-ethylguanidine
CID 109401245
1-cyclopentyl-2-[[6-(dimethylamino)-2-pyridinyl]methyl]-3-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 110052679

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The IUPAC name of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide (CID 109404902) is 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The canonical SMILES for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(N(C)C)n1)NC1CCC(C(F)(F)F)CC1.I.
What is the InChIKey of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
The InChIKey is JYQMZIIBJMFFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F3N5.HI/c1-4-22-17(23-12-15-6-5-7-16(24-15)26(2)3)25-14-10-8-13(9-11-14)18(19,20)21;/h5-7,13-14H,4,8-12H2,1-3H3,(H2,22,23,25);1H.
What are the key properties of 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide?
2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide has a molecular weight of 499.36 g/mol, XLogP of 3.94, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(dimethylamino)-2-pyridinyl]methyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide is sourced from PubChem (CID 109404902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).