1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

C17H22F3IN4O2 — CID 111501766

IUPAC1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1C(=O)CCCC1=O)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H21F3N4O2.HI/c1-21-16(22-9-10-24-14(25)3-2-4-15(24)26)23-11-12-5-7-13(8-6-12)17(18,19)20;/h5-8H,2-4,9-11H2,1H3,(H2,21,22,23);1H
InChIKeyGXVMLNYHXANBJX-UHFFFAOYSA-N
MW498.29 g/mol
LogP2.53
Rot. Bonds5

About 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide

1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111501766) has the molecular formula C17H22F3IN4O2 and a molecular weight of 498.29 g/mol. Its IUPAC name is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111501766
Molecular FormulaC17H22F3IN4O2
Molecular Weight498.29 g/mol
Exact Mass498.07
IUPAC Name1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
SMILESC/N=C(\NCCN1C(=O)CCCC1=O)NCc1ccc(C(F)(F)F)cc1.I
InChIInChI=1S/C17H21F3N4O2.HI/c1-21-16(22-9-10-24-14(25)3-2-4-15(24)26)23-11-12-5-7-13(8-6-12)17(18,19)20;/h5-8H,2-4,9-11H2,1H3,(H2,21,22,23);1H
InChIKeyGXVMLNYHXANBJX-UHFFFAOYSA-N
XLogP2.53
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.29
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(2-morpholin-4-ylethyl)-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111037415
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420753
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111500485
1-butyl-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111149657
1-(2-imidazol-1-ylethyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111421173
2-methyl-1-[2-(4-methylpyrazol-1-yl)ethyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111769441
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111500338
2-methyl-1-pentyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111128476
2-methyl-1-[[4-[(4-methylpiperazin-1-yl)methyl]phenyl]methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine
CID 111420161
2-methyl-1-[3-(2-oxopyrrolidin-1-yl)pentyl]-3-[2-[4-(trifluoromethyl)phenyl]ethyl]guanidine;hydroiodide
CID 111295718
1-(3-methoxypropyl)-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 110973640
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111420374

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide (CID 111501766) is 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is C/N=C(\NCCN1C(=O)CCCC1=O)NCc1ccc(C(F)(F)F)cc1.I.
What is the InChIKey of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is GXVMLNYHXANBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21F3N4O2.HI/c1-21-16(22-9-10-24-14(25)3-2-4-15(24)26)23-11-12-5-7-13(8-6-12)17(18,19)20;/h5-8H,2-4,9-11H2,1H3,(H2,21,22,23);1H.
What are the key properties of 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide?
1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 498.29 g/mol, XLogP of 2.53, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,6-dioxopiperidin-1-yl)ethyl]-2-methyl-3-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111501766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).