2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

C13H24F3IN4 — CID 111995260

IUPAC2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.I
InChIInChI=1S/C13H23F3N4.HI/c1-3-8-20-9-4-11(5-10-20)19-12(17-2)18-7-6-13(14,15)16;/h3,11H,1,4-10H2,2H3,(H2,17,18,19);1H
InChIKeyXHJVUEKGFCPRHB-UHFFFAOYSA-N
MW420.26 g/mol
LogP2.37
Rot. Bonds5

About 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide

2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111995260) has the molecular formula C13H24F3IN4 and a molecular weight of 420.26 g/mol. Its IUPAC name is 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111995260
Molecular FormulaC13H24F3IN4
Molecular Weight420.26 g/mol
Exact Mass420.10
IUPAC Name2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=CCN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.I
InChIInChI=1S/C13H23F3N4.HI/c1-3-8-20-9-4-11(5-10-20)19-12(17-2)18-7-6-13(14,15)16;/h3,11H,1,4-10H2,2H3,(H2,17,18,19);1H
InChIKeyXHJVUEKGFCPRHB-UHFFFAOYSA-N
XLogP2.37
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.26
LogP ≤ 52.37
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

1-Ethyl-2-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 86781178
(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
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376448
N-ethyl-N'-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376449
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide;hydroiodide
CID 109376940
N'-methyl-N-prop-2-enyl-4-(1,1,1-trifluoropropan-2-yl)piperazine-1-carboximidamide
CID 109376941
2-Methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474342
2-Methyl-1-prop-2-enyl-3-[1-(trifluoromethylsulfonyl)piperidin-4-yl]guanidine;hydroiodide
CID 109637720
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-prop-2-enylguanidine;hydroiodide
CID 110982048
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018968
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018970

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111995260) is 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C=CCN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is XHJVUEKGFCPRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F3N4.HI/c1-3-8-20-9-4-11(5-10-20)19-12(17-2)18-7-6-13(14,15)16;/h3,11H,1,4-10H2,2H3,(H2,17,18,19);1H.
What are the key properties of 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 420.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(1-prop-2-enylpiperidin-4-yl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111995260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).