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

C14H26F3IN4 — CID 111968146

IUPAC2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-3-7-19-13(18-2)20-8-4-12-5-9-21(10-6-12)11-14(15,16)17;/h3,12H,1,4-11H2,2H3,(H2,18,19,20);1H
InChIKeyIUTHCLPOSBSGKW-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.62
Rot. Bonds6

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

2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111968146) has the molecular formula C14H26F3IN4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111968146
Molecular FormulaC14H26F3IN4
Molecular Weight434.29 g/mol
Exact Mass434.12
IUPAC Name2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESC=CCN/C(=N\C)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-3-7-19-13(18-2)20-8-4-12-5-9-21(10-6-12)11-14(15,16)17;/h3,12H,1,4-11H2,2H3,(H2,18,19,20);1H
InChIKeyIUTHCLPOSBSGKW-UHFFFAOYSA-N
XLogP2.62
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.62
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 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111968146) is 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is C=CCN/C(=N\C)NCCC1CCN(CC(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is IUTHCLPOSBSGKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4.HI/c1-3-7-19-13(18-2)20-8-4-12-5-9-21(10-6-12)11-14(15,16)17;/h3,12H,1,4-11H2,2H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 434.29 g/mol, XLogP of 2.62, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-prop-2-enyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111968146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).