2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C17H33F3N4O — CID 111968571

IUPAC2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCOCC)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H33F3N4O/c1-3-21-16(22-9-5-13-25-4-2)23-10-6-15-7-11-24(12-8-15)14-17(18,19)20/h15H,3-14H2,1-2H3,(H2,21,22,23)
InChIKeySVIQOAWFNZUVDN-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.63
Rot. Bonds10

About 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111968571) has the molecular formula C17H33F3N4O and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111968571
Molecular FormulaC17H33F3N4O
Molecular Weight366.47 g/mol
Exact Mass366.26
IUPAC Name2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CCCOCC)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C17H33F3N4O/c1-3-21-16(22-9-5-13-25-4-2)23-10-6-15-7-11-24(12-8-15)14-17(18,19)20/h15H,3-14H2,1-2H3,(H2,21,22,23)
InChIKeySVIQOAWFNZUVDN-UHFFFAOYSA-N
XLogP2.63
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

N'-methyl-N-(3-methylbutyl)-4-[(2-methylpropan-2-yl)oxy]piperidine-1-carboximidamide
CID 86781203
4-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
CID 100667955
N'-methyl-N-[3-(2-methylpropoxy)propyl]-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109377068
N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109378138
N-(3-ethoxy-4-methylpentyl)-N'-methyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109378139
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109382217
1,2-Dimethyl-1-(oxolan-3-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109382218
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 109384817
3-Ethyl-1-methyl-1-(oxolan-3-ylmethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 109384818
1-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471526
1-[[1-(2-Methoxyethyl)piperidin-4-yl]methyl]-2-methyl-3-(3,3,3-trifluoropropyl)guanidine
CID 109471527
1-Ethyl-2-[4-(4-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474830

Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111968571) is 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CCCOCC)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is SVIQOAWFNZUVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O/c1-3-21-16(22-9-5-13-25-4-2)23-10-6-15-7-11-24(12-8-15)14-17(18,19)20/h15H,3-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxypropyl)-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111968571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).