2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C20H28IN5O2S — CID 111039833

IUPAC2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NCCc1ccccn1
InChIInChI=1S/C20H27N5O2S.HI/c21-20(23-13-11-18-9-4-5-12-22-18)24-16-17-8-2-3-10-19(17)28(26,27)25-14-6-1-7-15-25;/h2-5,8-10,12H,1,6-7,11,13-16H2,(H3,21,23,24);1H
InChIKeyHHGVACWFBUFPCY-UHFFFAOYSA-N
MW529.45 g/mol
LogP2.52
Rot. Bonds7

About 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111039833) has the molecular formula C20H28IN5O2S and a molecular weight of 529.45 g/mol. Its IUPAC name is 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
PubChem CID111039833
Molecular FormulaC20H28IN5O2S
Molecular Weight529.45 g/mol
Exact Mass529.10
IUPAC Name2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
SMILESI.N/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NCCc1ccccn1
InChIInChI=1S/C20H27N5O2S.HI/c21-20(23-13-11-18-9-4-5-12-22-18)24-16-17-8-2-3-10-19(17)28(26,27)25-14-6-1-7-15-25;/h2-5,8-10,12H,1,6-7,11,13-16H2,(H3,21,23,24);1H
InChIKeyHHGVACWFBUFPCY-UHFFFAOYSA-N
XLogP2.52
TPSA100.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 52.52
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-butyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111039807
2-[[2-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111052629
2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-1-propylguanidine;hydroiodide
CID 111813439
2-[(2-methylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine
CID 111031430
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968025
2-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111690437
1-(2-pyridin-2-ylethyl)-2-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine;hydroiodide
CID 111559727
1-ethyl-2-[(4-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111192913
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111793196
2-(2-methyl-3-piperidin-1-ylpropyl)-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111074682
1-(3-methylbutyl)-2-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111813422
1-tert-butyl-3-ethyl-2-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 119116068

Frequently Asked Questions

What is the IUPAC name of 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111039833) is 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is I.N/C(=N\Cc1ccccc1S(=O)(=O)N1CCCCC1)NCCc1ccccn1.
What is the InChIKey of 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
The InChIKey is HHGVACWFBUFPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S.HI/c21-20(23-13-11-18-9-4-5-12-22-18)24-16-17-8-2-3-10-19(17)28(26,27)25-14-6-1-7-15-25;/h2-5,8-10,12H,1,6-7,11,13-16H2,(H3,21,23,24);1H.
What are the key properties of 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide?
2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 529.45 g/mol, XLogP of 2.52, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111039833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).