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

C22H31N5O2S — CID 110986034

IUPAC1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5O2S/c1-23-22(24-16-19-10-6-7-11-21(19)26-30(2,28)29)25-20-12-14-27(15-13-20)17-18-8-4-3-5-9-18/h3-11,20,26H,12-17H2,1-2H3,(H2,23,24,25)
InChIKeyCPSXATLVDIEFFE-UHFFFAOYSA-N
MW429.59 g/mol
LogP2.39
Rot. Bonds7

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

1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine (PubChem CID 110986034) has the molecular formula C22H31N5O2S and a molecular weight of 429.59 g/mol. Its IUPAC name is 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
PubChem CID110986034
Molecular FormulaC22H31N5O2S
Molecular Weight429.59 g/mol
Exact Mass429.22
IUPAC Name1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
SMILESC/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(Cc2ccccc2)CC1
InChIInChI=1S/C22H31N5O2S/c1-23-22(24-16-19-10-6-7-11-21(19)26-30(2,28)29)25-20-12-14-27(15-13-20)17-18-8-4-3-5-9-18/h3-11,20,26H,12-17H2,1-2H3,(H2,23,24,25)
InChIKeyCPSXATLVDIEFFE-UHFFFAOYSA-N
XLogP2.39
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.59
LogP ≤ 52.39
H-Bond Donors ≤ 53
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-benzyl-2-methylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 109457729
1-(1-benzylpiperidin-4-yl)-3-[2-(methanesulfonamido)ethyl]-2-methylguanidine
CID 110987468
1-(1-benzylpiperidin-4-yl)-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 110986480
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111411469
1-(1-benzylpiperidin-4-yl)-3-[[2-(methoxymethyl)phenyl]methyl]-2-methylguanidine
CID 110985580
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[(4-methylsulfonylphenyl)methyl]guanidine;hydroiodide
CID 110986559
1-(1-cyclopentylpyrrolidin-3-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine;hydroiodide
CID 111918842
1-benzyl-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine
CID 110953016
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[1-(4-methylphenyl)pyrrolidin-3-yl]guanidine
CID 111923649
1-(1-benzylpiperidin-4-yl)-2-methyl-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613289
1-(1-benzylpiperidin-4-yl)-3-[[4-(dimethylsulfamoyl)phenyl]methyl]-2-methylguanidine
CID 110985622
1-(1-benzylpiperidin-4-yl)-3-[2-(2-chlorophenyl)ethyl]-2-methylguanidine;hydroiodide
CID 110987549

Frequently Asked Questions

What is the IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The IUPAC name of 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine (CID 110986034) is 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The canonical SMILES for 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine is C/N=C(\NCc1ccccc1NS(C)(=O)=O)NC1CCN(Cc2ccccc2)CC1.
What is the InChIKey of 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
The InChIKey is CPSXATLVDIEFFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O2S/c1-23-22(24-16-19-10-6-7-11-21(19)26-30(2,28)29)25-20-12-14-27(15-13-20)17-18-8-4-3-5-9-18/h3-11,20,26H,12-17H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine?
1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine has a molecular weight of 429.59 g/mol, XLogP of 2.39, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-benzylpiperidin-4-yl)-3-[[2-(methanesulfonamido)phenyl]methyl]-2-methylguanidine is sourced from PubChem (CID 110986034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).