2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C18H26F3IN6O2S — CID 111559339

IUPAC2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc2ccccc2n1C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C18H25F3N6O2S.HI/c1-22-17(24-12-16-25-14-5-3-4-6-15(14)26(16)2)23-11-13-7-9-27(10-8-13)30(28,29)18(19,20)21;/h3-6,13H,7-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyDBBPHDLZVFGBIR-UHFFFAOYSA-N
MW574.41 g/mol
LogP2.42
Rot. Bonds5

About 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111559339) has the molecular formula C18H26F3IN6O2S and a molecular weight of 574.41 g/mol. Its IUPAC name is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111559339
Molecular FormulaC18H26F3IN6O2S
Molecular Weight574.41 g/mol
Exact Mass574.08
IUPAC Name2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1nc2ccccc2n1C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C18H25F3N6O2S.HI/c1-22-17(24-12-16-25-14-5-3-4-6-15(14)26(16)2)23-11-13-7-9-27(10-8-13)30(28,29)18(19,20)21;/h3-6,13H,7-12H2,1-2H3,(H2,22,23,24);1H
InChIKeyDBBPHDLZVFGBIR-UHFFFAOYSA-N
XLogP2.42
TPSA91.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.41
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559664
2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111560099
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559904
1-benzyl-2-methyl-3-[(1-methylbenzimidazol-2-yl)methyl]guanidine;hydroiodide
CID 110954297
N-[2-[[N'-methyl-N-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111559775
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 109410023
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111139817
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559665
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-propylguanidine;hydroiodide
CID 111227832
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559527

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111559339) is 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1nc2ccccc2n1C)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is DBBPHDLZVFGBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F3N6O2S.HI/c1-22-17(24-12-16-25-14-5-3-4-6-15(14)26(16)2)23-11-13-7-9-27(10-8-13)30(28,29)18(19,20)21;/h3-6,13H,7-12H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 574.41 g/mol, XLogP of 2.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111559339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).