2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

C21H32F3IN4O2 — CID 111694685

IUPAC2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCCCC1)NCc1ccc(OC(C)(C)C)cc1C(F)(F)F.I
InChIInChI=1S/C21H31F3N4O2.HI/c1-20(2,3)30-16-9-8-15(17(12-16)21(22,23)24)13-26-19(25-4)27-14-18(29)28-10-6-5-7-11-28;/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H2,25,26,27);1H
InChIKeyDDCYKTMOCVPSDF-UHFFFAOYSA-N
MW556.41 g/mol
LogP4.18
Rot. Bonds5

About 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide

2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111694685) has the molecular formula C21H32F3IN4O2 and a molecular weight of 556.41 g/mol. Its IUPAC name is 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
PubChem CID111694685
Molecular FormulaC21H32F3IN4O2
Molecular Weight556.41 g/mol
Exact Mass556.15
IUPAC Name2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
SMILESC/N=C(\NCC(=O)N1CCCCC1)NCc1ccc(OC(C)(C)C)cc1C(F)(F)F.I
InChIInChI=1S/C21H31F3N4O2.HI/c1-20(2,3)30-16-9-8-15(17(12-16)21(22,23)24)13-26-19(25-4)27-14-18(29)28-10-6-5-7-11-28;/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H2,25,26,27);1H
InChIKeyDDCYKTMOCVPSDF-UHFFFAOYSA-N
XLogP4.18
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.41
LogP ≤ 54.18
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'}

Analyze 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[N'-methyl-N-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N-propylpropanamide;hydroiodide
CID 111694781
N-tert-butyl-2-[[N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111383935
N-[[4-methoxy-2-(trifluoromethyl)phenyl]methyl]-N'-methylpyrrolidine-1-carboximidamide
CID 110934849
1-[(2-chlorophenyl)methyl]-2-methyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111175092
1-(1,1-dioxothiolan-3-yl)-2-methyl-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 111499219
2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111694687
1,2-dimethyl-3-[[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 75493865
1-(2-hydroxyethyl)-3-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]urea
CID 111474109
N-tert-butyl-2-[[N-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383052
2-methyl-1-(2-oxo-2-piperidin-1-ylethyl)-3-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 111556835
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111889734
2-methyl-1-(2-methyl-2-phenylpropyl)-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111947976

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide (CID 111694685) is 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is C/N=C(\NCC(=O)N1CCCCC1)NCc1ccc(OC(C)(C)C)cc1C(F)(F)F.I.
What is the InChIKey of 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
The InChIKey is DDCYKTMOCVPSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N4O2.HI/c1-20(2,3)30-16-9-8-15(17(12-16)21(22,23)24)13-26-19(25-4)27-14-18(29)28-10-6-5-7-11-28;/h8-9,12H,5-7,10-11,13-14H2,1-4H3,(H2,25,26,27);1H.
What are the key properties of 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide?
2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 556.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[4-[(2-methylpropan-2-yl)oxy]-2-(trifluoromethyl)phenyl]methyl]-3-(2-oxo-2-piperidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111694685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).