2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

C19H25F3IN5O2S — CID 111560099

IUPAC2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc2cccnc12)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C19H24F3N5O2S.HI/c1-23-18(26-13-16-5-2-4-15-6-3-9-24-17(15)16)25-12-14-7-10-27(11-8-14)30(28,29)19(20,21)22;/h2-6,9,14H,7-8,10-13H2,1H3,(H2,23,25,26);1H
InChIKeyHTBPSUDWFRYZBV-UHFFFAOYSA-N
MW571.41 g/mol
LogP3.08
Rot. Bonds5

About 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide

2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111560099) has the molecular formula C19H25F3IN5O2S and a molecular weight of 571.41 g/mol. Its IUPAC name is 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
PubChem CID111560099
Molecular FormulaC19H25F3IN5O2S
Molecular Weight571.41 g/mol
Exact Mass571.07
IUPAC Name2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
SMILESC/N=C(/NCc1cccc2cccnc12)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I
InChIInChI=1S/C19H24F3N5O2S.HI/c1-23-18(26-13-16-5-2-4-15-6-3-9-24-17(15)16)25-12-14-7-10-27(11-8-14)30(28,29)19(20,21)22;/h2-6,9,14H,7-8,10-13H2,1H3,(H2,23,25,26);1H
InChIKeyHTBPSUDWFRYZBV-UHFFFAOYSA-N
XLogP3.08
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.41
LogP ≤ 53.08
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-ethoxy-3-pyridinyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559665
1-(1-benzofuran-2-ylmethyl)-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559664
1-[(2,4-dimethylphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559527
2-methyl-1-[(1-methylbenzimidazol-2-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559339
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
1-[(3-ethoxyphenyl)methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559912
2-methyl-1-(quinolin-8-ylmethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111913831
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660
2-methyl-1-[(1-methylpyrazol-4-yl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559904
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
1-cyclopentyl-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111826603

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide (CID 111560099) is 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is C/N=C(/NCc1cccc2cccnc12)NCC1CCN(S(=O)(=O)C(F)(F)F)CC1.I.
What is the InChIKey of 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
The InChIKey is HTBPSUDWFRYZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O2S.HI/c1-23-18(26-13-16-5-2-4-15-6-3-9-24-17(15)16)25-12-14-7-10-27(11-8-14)30(28,29)19(20,21)22;/h2-6,9,14H,7-8,10-13H2,1H3,(H2,23,25,26);1H.
What are the key properties of 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide?
2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 571.41 g/mol, XLogP of 3.08, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(quinolin-8-ylmethyl)-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111560099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).