1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

C18H23F3N4O3S — CID 111559664

IUPAC1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCc1cc2ccccc2o1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N4O3S/c1-22-17(24-12-15-10-14-4-2-3-5-16(14)28-15)23-11-13-6-8-25(9-7-13)29(26,27)18(19,20)21/h2-5,10,13H,6-9,11-12H2,1H3,(H2,22,23,24)
InChIKeyHVOWCBOLXQLTJW-UHFFFAOYSA-N
MW432.47 g/mol
LogP2.66
Rot. Bonds5

About 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine

1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (PubChem CID 111559664) has the molecular formula C18H23F3N4O3S and a molecular weight of 432.47 g/mol. Its IUPAC name is 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.

Molecular Properties

Compound Name1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
PubChem CID111559664
Molecular FormulaC18H23F3N4O3S
Molecular Weight432.47 g/mol
Exact Mass432.14
IUPAC Name1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
SMILESC/N=C(/NCc1cc2ccccc2o1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1
InChIInChI=1S/C18H23F3N4O3S/c1-22-17(24-12-15-10-14-4-2-3-5-16(14)28-15)23-11-13-6-8-25(9-7-13)29(26,27)18(19,20)21/h2-5,10,13H,6-9,11-12H2,1H3,(H2,22,23,24)
InChIKeyHVOWCBOLXQLTJW-UHFFFAOYSA-N
XLogP2.66
TPSA86.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559527
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559339
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559912
1-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560038
1-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111560102
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
1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559665
2-methyl-1-(5-phenylpentyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559338

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The IUPAC name of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine (CID 111559664) is 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine.
What is the SMILES notation for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The canonical SMILES for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is C/N=C(/NCc1cc2ccccc2o1)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.
What is the InChIKey of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
The InChIKey is HVOWCBOLXQLTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F3N4O3S/c1-22-17(24-12-15-10-14-4-2-3-5-16(14)28-15)23-11-13-6-8-25(9-7-13)29(26,27)18(19,20)21/h2-5,10,13H,6-9,11-12H2,1H3,(H2,22,23,24).
What are the key properties of 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine?
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine has a molecular weight of 432.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine is sourced from PubChem (CID 111559664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).