1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C15H28F3IN4 — CID 136925095

IUPAC1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N/CCC1CCN(CC(F)(F)F)CC1)NCC.I
InChIInChI=1S/C15H27F3N4.HI/c1-3-8-20-14(19-4-2)21-9-5-13-6-10-22(11-7-13)12-15(16,17)18;/h3,13H,1,4-12H2,2H3,(H2,19,20,21);1H
InChIKeyDODNFEGAVXZJEN-UHFFFAOYSA-N
MW448.32 g/mol
LogP3.01
Rot. Bonds7

About 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 136925095) has the molecular formula C15H28F3IN4 and a molecular weight of 448.32 g/mol. Its IUPAC name is 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID136925095
Molecular FormulaC15H28F3IN4
Molecular Weight448.32 g/mol
Exact Mass448.13
IUPAC Name1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N/CCC1CCN(CC(F)(F)F)CC1)NCC.I
InChIInChI=1S/C15H27F3N4.HI/c1-3-8-20-14(19-4-2)21-9-5-13-6-10-22(11-7-13)12-15(16,17)18;/h3,13H,1,4-12H2,2H3,(H2,19,20,21);1H
InChIKeyDODNFEGAVXZJEN-UHFFFAOYSA-N
XLogP3.01
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.32
LogP ≤ 53.01
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': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-ethyl-N'-prop-2-enyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 99816799
(3R)-N-ethyl-N'-prop-2-enyl-3-(trifluoromethyl)piperidine-1-carboximidamide
CID 99816800
1-Ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109471716
1-Ethyl-2-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471717
2-Methyl-1-[2-(4-methylpiperidin-1-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472262
1-Ethyl-3-[2-(4-methylpiperidin-1-yl)ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472264
2-Methyl-1-[4-(3-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472300
2-Methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472310
2-Methyl-1-[2-(1-methylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472311
2-Methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472606
2-Methyl-1-[(1-propylpiperidin-4-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109472607
1-Ethyl-2-[2-(1-ethylpiperidin-4-yl)ethyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109472636

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 136925095) is 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is C=CCN/C(=N/CCC1CCN(CC(F)(F)F)CC1)NCC.I.
What is the InChIKey of 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is DODNFEGAVXZJEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27F3N4.HI/c1-3-8-20-14(19-4-2)21-9-5-13-6-10-22(11-7-13)12-15(16,17)18;/h3,13H,1,4-12H2,2H3,(H2,19,20,21);1H.
What are the key properties of 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 448.32 g/mol, XLogP of 3.01, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-prop-2-enyl-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 136925095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).