1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

C16H26N4O2S — CID 110953290

IUPAC1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N4O2S/c1-17-16(18-12-14-6-4-3-5-7-14)19-13-15-8-10-20(11-9-15)23(2,21)22/h3-7,15H,8-13H2,1-2H3,(H2,17,18,19)
InChIKeyKBTYBYRUPRBIKC-UHFFFAOYSA-N
MW338.48 g/mol
LogP1.02
Rot. Bonds5

About 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine

1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (PubChem CID 110953290) has the molecular formula C16H26N4O2S and a molecular weight of 338.48 g/mol. Its IUPAC name is 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.

Molecular Properties

Compound Name1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
PubChem CID110953290
Molecular FormulaC16H26N4O2S
Molecular Weight338.48 g/mol
Exact Mass338.18
IUPAC Name1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
SMILESC/N=C(\NCc1ccccc1)NCC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C16H26N4O2S/c1-17-16(18-12-14-6-4-3-5-7-14)19-13-15-8-10-20(11-9-15)23(2,21)22/h3-7,15H,8-13H2,1-2H3,(H2,17,18,19)
InChIKeyKBTYBYRUPRBIKC-UHFFFAOYSA-N
XLogP1.02
TPSA73.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.48
LogP ≤ 51.02
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

1-[(3-methoxyphenyl)methyl]-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111249066
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(4-chlorophenyl)methyl]-2-methylguanidine
CID 111131066
2-methyl-1-[(3-methyl-1-benzofuran-2-yl)methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111603464
2-methyl-1-(2-methyl-2-phenylpropyl)-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111947898
1-(cyclobutylmethyl)-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine
CID 119151315
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-[(5-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111897348
2-methyl-1-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-(2-phenylsulfanylpropyl)guanidine;hydroiodide
CID 111677119
2-methyl-1-[(4-methylphenyl)methyl]-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559642
1-benzyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-methylguanidine
CID 110954008
1-benzyl-2-methyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 110954016
1-[[1-(benzenesulfonyl)piperidin-4-yl]methyl]-3-[(2-ethylphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111636558
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-[[1-(trifluoromethylsulfonyl)piperidin-4-yl]methyl]guanidine
CID 111559660

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The IUPAC name of 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine (CID 110953290) is 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine.
What is the SMILES notation for 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The canonical SMILES for 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is C/N=C(\NCc1ccccc1)NCC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
The InChIKey is KBTYBYRUPRBIKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S/c1-17-16(18-12-14-6-4-3-5-7-14)19-13-15-8-10-20(11-9-15)23(2,21)22/h3-7,15H,8-13H2,1-2H3,(H2,17,18,19).
What are the key properties of 1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine?
1-benzyl-2-methyl-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine has a molecular weight of 338.48 g/mol, XLogP of 1.02, 5 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-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine is sourced from PubChem (CID 110953290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).