1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine

C23H33N5O2S — CID 110985622

IUPAC1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O2S/c1-24-23(25-17-19-9-11-22(12-10-19)31(29,30)27(2)3)26-21-13-15-28(16-14-21)18-20-7-5-4-6-8-20/h4-12,21H,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyNZKMBHQDSWQUGW-UHFFFAOYSA-N
MW443.62 g/mol
LogP2.27
Rot. Bonds7

About 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine

1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine (PubChem CID 110985622) has the molecular formula C23H33N5O2S and a molecular weight of 443.62 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
PubChem CID110985622
Molecular FormulaC23H33N5O2S
Molecular Weight443.62 g/mol
Exact Mass443.24
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccc(S(=O)(=O)N(C)C)cc1)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C23H33N5O2S/c1-24-23(25-17-19-9-11-22(12-10-19)31(29,30)27(2)3)26-21-13-15-28(16-14-21)18-20-7-5-4-6-8-20/h4-12,21H,13-18H2,1-3H3,(H2,24,25,26)
InChIKeyNZKMBHQDSWQUGW-UHFFFAOYSA-N
XLogP2.27
TPSA77.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 52.27
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'}

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Related Compounds

1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110986559
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 110986461
4-[[[N-(1-benzylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 110986487
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613289
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110985553
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-thiomorpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110987155
1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110986034
1-(1-benzylpiperidin-4-yl)-3-[(3-bromophenyl)methyl]-2-methylguanidine
CID 110986550
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[[4-(2-oxopiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
CID 110985501
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(3-nitrophenyl)methyl]guanidine;hydroiodide
CID 110986595
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine (CID 110985622) is 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccc(S(=O)(=O)N(C)C)cc1)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
The InChIKey is NZKMBHQDSWQUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O2S/c1-24-23(25-17-19-9-11-22(12-10-19)31(29,30)27(2)3)26-21-13-15-28(16-14-21)18-20-7-5-4-6-8-20/h4-12,21H,13-18H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine has a molecular weight of 443.62 g/mol, XLogP of 2.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110985622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).