1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

C20H32F3N5OS — CID 109439347

IUPAC1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESCCN/C(=N\CCCNc1ccc(C(F)(F)F)cn1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32F3N5OS/c1-3-24-19(28-16-7-5-8-17(13-16)30(29)4-2)26-12-6-11-25-18-10-9-15(14-27-18)20(21,22)23/h9-10,14,16-17H,3-8,11-13H2,1-2H3,(H,25,27)(H2,24,26,28)
InChIKeyCHUGLZJYZMVKTO-UHFFFAOYSA-N
MW447.57 g/mol
LogP3.54
Rot. Bonds9

About 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine

1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (PubChem CID 109439347) has the molecular formula C20H32F3N5OS and a molecular weight of 447.57 g/mol. Its IUPAC name is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
PubChem CID109439347
Molecular FormulaC20H32F3N5OS
Molecular Weight447.57 g/mol
Exact Mass447.23
IUPAC Name1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
SMILESCCN/C(=N\CCCNc1ccc(C(F)(F)F)cn1)NC1CCCC(S(=O)CC)C1
InChIInChI=1S/C20H32F3N5OS/c1-3-24-19(28-16-7-5-8-17(13-16)30(29)4-2)26-12-6-11-25-18-10-9-15(14-27-18)20(21,22)23/h9-10,14,16-17H,3-8,11-13H2,1-2H3,(H,25,27)(H2,24,26,28)
InChIKeyCHUGLZJYZMVKTO-UHFFFAOYSA-N
XLogP3.54
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.57
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-2-methyl-3-[2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]ethyl]guanidine
CID 109440547
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenoxybutyl)guanidine
CID 109439813
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]cyclobutanecarboxamide;hydroiodide
CID 109437114
N-[3-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]propyl]thiophene-2-carboxamide
CID 109438019
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 109440867
2-[3-(2-chlorophenyl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine
CID 109440285
1-butan-2-yl-3-ethyl-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine
CID 110944262
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-fluorobenzamide;hydroiodide
CID 109437920
N-[2-[[ethylamino-[(3-ethylsulfinylcyclohexyl)amino]methylidene]amino]ethyl]-2-hydroxybenzamide
CID 109440895
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[2-(6-methyl-3-pyridinyl)ethyl]guanidine;hydroiodide
CID 109438516
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-(4-phenylmethoxybutyl)guanidine
CID 109439895
2-[3-(benzimidazol-1-yl)propyl]-1-ethyl-3-(3-ethylsulfinylcyclohexyl)guanidine;hydroiodide
CID 109438636

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The IUPAC name of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine (CID 109439347) is 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The canonical SMILES for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is CCN/C(=N\CCCNc1ccc(C(F)(F)F)cn1)NC1CCCC(S(=O)CC)C1.
What is the InChIKey of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
The InChIKey is CHUGLZJYZMVKTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32F3N5OS/c1-3-24-19(28-16-7-5-8-17(13-16)30(29)4-2)26-12-6-11-25-18-10-9-15(14-27-18)20(21,22)23/h9-10,14,16-17H,3-8,11-13H2,1-2H3,(H,25,27)(H2,24,26,28).
What are the key properties of 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine?
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine has a molecular weight of 447.57 g/mol, XLogP of 3.54, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[3-[[5-(trifluoromethyl)-2-pyridinyl]amino]propyl]guanidine is sourced from PubChem (CID 109439347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).