2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine

C21H30N6O2S — CID 111793196

IUPAC2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C21H30N6O2S/c1-22-21(24-12-10-19-8-5-6-11-23-19)25-17-18-7-3-4-9-20(18)30(28,29)27-15-13-26(2)14-16-27/h3-9,11H,10,12-17H2,1-2H3,(H2,22,24,25)
InChIKeyPUJUWTYJJIVXJT-UHFFFAOYSA-N
MW430.58 g/mol
LogP0.93
Rot. Bonds7

About 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine

2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine (PubChem CID 111793196) has the molecular formula C21H30N6O2S and a molecular weight of 430.58 g/mol. Its IUPAC name is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine.

Molecular Properties

Compound Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
PubChem CID111793196
Molecular FormulaC21H30N6O2S
Molecular Weight430.58 g/mol
Exact Mass430.22
IUPAC Name2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine
SMILESC/N=C(\NCCc1ccccn1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1
InChIInChI=1S/C21H30N6O2S/c1-22-21(24-12-10-19-8-5-6-11-23-19)25-17-18-7-3-4-9-20(18)30(28,29)27-15-13-26(2)14-16-27/h3-9,11H,10,12-17H2,1-2H3,(H2,22,24,25)
InChIKeyPUJUWTYJJIVXJT-UHFFFAOYSA-N
XLogP0.93
TPSA89.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 50.93
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'}

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Related Compounds

2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111792156
1-[2-(2-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111796760
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968025
1-[2-(3-fluorophenyl)ethyl]-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111797600
1-(3-butoxypropyl)-2-methyl-3-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]guanidine
CID 111794419
1-[[2-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111193996
2-methyl-1-[(2-methylphenyl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191363
2-methyl-1-[(5-piperidin-1-ylsulfonylthiophen-2-yl)methyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
CID 111191465
2-methyl-1-(naphthalen-1-ylmethyl)-3-(2-pyridin-2-ylethyl)guanidine
CID 111192120
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 110952470
1-[2-(azepan-1-yl)ethyl]-2-methyl-3-(2-pyridin-2-ylethyl)guanidine
CID 111192230
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-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The IUPAC name of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine (CID 111793196) is 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine.
What is the SMILES notation for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The canonical SMILES for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine is C/N=C(\NCCc1ccccn1)NCc1ccccc1S(=O)(=O)N1CCN(C)CC1.
What is the InChIKey of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
The InChIKey is PUJUWTYJJIVXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N6O2S/c1-22-21(24-12-10-19-8-5-6-11-23-19)25-17-18-7-3-4-9-20(18)30(28,29)27-15-13-26(2)14-16-27/h3-9,11H,10,12-17H2,1-2H3,(H2,22,24,25).
What are the key properties of 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine?
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine has a molecular weight of 430.58 g/mol, XLogP of 0.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-pyridin-2-ylethyl)guanidine is sourced from PubChem (CID 111793196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).