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

C14H26F3IN4 — CID 111995330

IUPAC2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=C(C)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-11(2)10-21-8-4-12(5-9-21)20-13(18-3)19-7-6-14(15,16)17;/h12H,1,4-10H2,2-3H3,(H2,18,19,20);1H
InChIKeyHPQYVTKCQNDWEO-UHFFFAOYSA-N
MW434.29 g/mol
LogP2.76
Rot. Bonds5

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

2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (PubChem CID 111995330) has the molecular formula C14H26F3IN4 and a molecular weight of 434.29 g/mol. Its IUPAC name is 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
PubChem CID111995330
Molecular FormulaC14H26F3IN4
Molecular Weight434.29 g/mol
Exact Mass434.12
IUPAC Name2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
SMILESC=C(C)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.I
InChIInChI=1S/C14H25F3N4.HI/c1-11(2)10-21-8-4-12(5-9-21)20-13(18-3)19-7-6-14(15,16)17;/h12H,1,4-10H2,2-3H3,(H2,18,19,20);1H
InChIKeyHPQYVTKCQNDWEO-UHFFFAOYSA-N
XLogP2.76
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.29
LogP ≤ 52.76
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-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473160
2-Methyl-1-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473454
2-Methyl-1-(2-methyl-3-piperidin-1-ylpropyl)-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474102
2-Methyl-1-[4-(2-methylpiperidin-1-yl)butyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474342
1-Ethyl-2-[(1-propan-2-ylpiperidin-3-yl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109474848
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
1-Ethyl-2-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317885
2-Methyl-1-[3-[methyl(2,2,2-trifluoroethyl)amino]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111318241
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

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide (CID 111995330) is 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is C=C(C)CN1CCC(N/C(=N/C)NCCC(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
The InChIKey is HPQYVTKCQNDWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25F3N4.HI/c1-11(2)10-21-8-4-12(5-9-21)20-13(18-3)19-7-6-14(15,16)17;/h12H,1,4-10H2,2-3H3,(H2,18,19,20);1H.
What are the key properties of 2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide?
2-methyl-1-[1-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide has a molecular weight of 434.29 g/mol, XLogP of 2.76, 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-(2-methylprop-2-enyl)piperidin-4-yl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide is sourced from PubChem (CID 111995330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).