2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C20H28IN5O2S — CID 110968025

IUPAC2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1ccccc1S(=O)(=O)N1CCCCC1.I
InChIInChI=1S/C20H27N5O2S.HI/c1-21-20(24-16-18-10-5-6-12-22-18)23-15-17-9-3-4-11-19(17)28(26,27)25-13-7-2-8-14-25;/h3-6,9-12H,2,7-8,13-16H2,1H3,(H2,21,23,24);1H
InChIKeyLBKUGHFVHBKPLU-UHFFFAOYSA-N
MW529.45 g/mol
LogP2.74
Rot. Bonds6

About 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968025) has the molecular formula C20H28IN5O2S and a molecular weight of 529.45 g/mol. Its IUPAC name is 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
PubChem CID110968025
Molecular FormulaC20H28IN5O2S
Molecular Weight529.45 g/mol
Exact Mass529.10
IUPAC Name2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
SMILESC/N=C(\NCc1ccccn1)NCc1ccccc1S(=O)(=O)N1CCCCC1.I
InChIInChI=1S/C20H27N5O2S.HI/c1-21-20(24-16-18-10-5-6-12-22-18)23-15-17-9-3-4-11-19(17)28(26,27)25-13-7-2-8-14-25;/h3-6,9-12H,2,7-8,13-16H2,1H3,(H2,21,23,24);1H
InChIKeyLBKUGHFVHBKPLU-UHFFFAOYSA-N
XLogP2.74
TPSA86.69 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.45
LogP ≤ 52.74
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-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111793196
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123792
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111522172
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
CID 111123793
1-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111593198
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703142
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191465
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584922
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968811
2-methyl-1-[(2-methylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110970324
2-[(2-piperidin-1-ylsulfonylphenyl)methyl]-1-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111039833

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968025) is 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(\NCc1ccccn1)NCc1ccccc1S(=O)(=O)N1CCCCC1.I.
What is the InChIKey of 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is LBKUGHFVHBKPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O2S.HI/c1-21-20(24-16-18-10-5-6-12-22-18)23-15-17-9-3-4-11-19(17)28(26,27)25-13-7-2-8-14-25;/h3-6,9-12H,2,7-8,13-16H2,1H3,(H2,21,23,24);1H.
What are the key properties of 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 529.45 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).