1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine

C21H28N4O2S — CID 110952470

IUPAC1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-16-18-10-4-2-5-11-18)24-17-19-12-6-7-13-20(19)28(26,27)25-14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3,(H2,22,23,24)
InChIKeyJUNJUGMREVGCGW-UHFFFAOYSA-N
MW400.55 g/mol
LogP2.73
Rot. Bonds6

About 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine

1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine (PubChem CID 110952470) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
PubChem CID110952470
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC Name1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCc1ccccc1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C21H28N4O2S/c1-22-21(23-16-18-10-4-2-5-11-18)24-17-19-12-6-7-13-20(19)28(26,27)25-14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3,(H2,22,23,24)
InChIKeyJUNJUGMREVGCGW-UHFFFAOYSA-N
XLogP2.73
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine
CID 111123793
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-propan-2-ylguanidine;hydroiodide
CID 111123792
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
CID 110968025
1-benzyl-2-methyl-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110953045
2-methyl-1-[[2-(4-methylpiperazin-1-yl)sulfonylphenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111792156
2-methyl-1-[(5-methyl-1,3-thiazol-2-yl)methyl]-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111522172
2-methyl-1-[(2-methylphenyl)methyl]-3-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]guanidine
CID 111360211
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-phenylethyl)-3-[(4-piperidin-1-ylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 111136326
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-(2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111703142
2-methyl-1-[(2-piperidin-1-ylsulfonylphenyl)methyl]-3-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine;hydroiodide
CID 111584922
N',3,3-trimethyl-N-[(2-piperidin-1-ylsulfonylphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111738282

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine (CID 110952470) is 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine is C/N=C(\NCc1ccccc1)NCc1ccccc1S(=O)(=O)N1CCCCC1.
What is the InChIKey of 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
The InChIKey is JUNJUGMREVGCGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-22-21(23-16-18-10-4-2-5-11-18)24-17-19-12-6-7-13-20(19)28(26,27)25-14-8-3-9-15-25/h2,4-7,10-13H,3,8-9,14-17H2,1H3,(H2,22,23,24).
What are the key properties of 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine?
1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine has a molecular weight of 400.55 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-methyl-3-[(2-piperidin-1-ylsulfonylphenyl)methyl]guanidine is sourced from PubChem (CID 110952470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).