1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

C17H33F3N4O — CID 111387325

IUPAC1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCC(C)CC1
InChIInChI=1S/C17H33F3N4O/c1-3-21-16(23-9-5-13-25-14-17(18,19)20)22-8-4-10-24-11-6-15(2)7-12-24/h15H,3-14H2,1-2H3,(H2,21,22,23)
InChIKeyCJDNHSDMWTYELG-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.63
Rot. Bonds10

About 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine

1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (PubChem CID 111387325) has the molecular formula C17H33F3N4O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
PubChem CID111387325
Molecular FormulaC17H33F3N4O
Molecular Weight366.47 g/mol
Exact Mass366.26
IUPAC Name1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCC(C)CC1
InChIInChI=1S/C17H33F3N4O/c1-3-21-16(23-9-5-13-25-14-17(18,19)20)22-8-4-10-24-11-6-15(2)7-12-24/h15H,3-14H2,1-2H3,(H2,21,22,23)
InChIKeyCJDNHSDMWTYELG-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

4-methyl-N'-[3-(2,2,2-trifluoroethoxy)propyl]piperidine-1-carboximidamide
CID 100667955
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-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109475092
1-Ethyl-2-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109475093
N-ethyl-4-(3-methoxypropoxy)-N'-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]piperidine-1-carboximidamide;hydroiodide
CID 109507366

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine (CID 111387325) is 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is CCN/C(=N\CCCOCC(F)(F)F)NCCCN1CCC(C)CC1.
What is the InChIKey of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
The InChIKey is CJDNHSDMWTYELG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O/c1-3-21-16(23-9-5-13-25-14-17(18,19)20)22-8-4-10-24-11-6-15(2)7-12-24/h15H,3-14H2,1-2H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine?
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]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 1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine is sourced from PubChem (CID 111387325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).