1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine

C15H27F3N4 — CID 111995335

IUPAC1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESC=C(C)CN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1
InChIInChI=1S/C15H27F3N4/c1-4-19-14(20-8-7-15(16,17)18)21-13-5-9-22(10-6-13)11-12(2)3/h13H,2,4-11H2,1,3H3,(H2,19,20,21)
InChIKeyIOEMUXFGDOYSDI-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.53
Rot. Bonds6

About 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine

1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine (PubChem CID 111995335) has the molecular formula C15H27F3N4 and a molecular weight of 320.40 g/mol. Its IUPAC name is 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine
PubChem CID111995335
Molecular FormulaC15H27F3N4
Molecular Weight320.40 g/mol
Exact Mass320.22
IUPAC Name1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine
SMILESC=C(C)CN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1
InChIInChI=1S/C15H27F3N4/c1-4-19-14(20-8-7-15(16,17)18)21-13-5-9-22(10-6-13)11-12(2)3/h13H,2,4-11H2,1,3H3,(H2,19,20,21)
InChIKeyIOEMUXFGDOYSDI-UHFFFAOYSA-N
XLogP2.53
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473455
1-Ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109474849
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018969
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018971
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111317886
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318242
1-Ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778300
1-Ethyl-3-(1-propylpiperidin-4-yl)-2-(3,3,3-trifluoropropyl)guanidine
CID 111778301
2-Methyl-1-(1-propylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778304
2-Methyl-1-(1-propylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine
CID 111778305
1-Ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111778815
1-Ethyl-2-[3-(2-methylpiperidin-1-yl)propyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111778816

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine (CID 111995335) is 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine is C=C(C)CN1CCC(N/C(=N/CCC(F)(F)F)NCC)CC1.
What is the InChIKey of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is IOEMUXFGDOYSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4/c1-4-19-14(20-8-7-15(16,17)18)21-13-5-9-22(10-6-13)11-12(2)3/h13H,2,4-11H2,1,3H3,(H2,19,20,21).
What are the key properties of 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 320.40 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]-2-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 111995335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).