2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C22H39N5O2S — CID 111321224

IUPAC2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C22H39N5O2S/c1-18(2)26-30(28,29)16-20-11-9-19(10-12-20)15-24-21(23-5)25-17-22(3,4)27-13-7-6-8-14-27/h9-12,18,26H,6-8,13-17H2,1-5H3,(H2,23,24,25)
InChIKeyFEBYLZGAKZSEOG-UHFFFAOYSA-N
MW437.65 g/mol
LogP2.44
Rot. Bonds9

About 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111321224) has the molecular formula C22H39N5O2S and a molecular weight of 437.65 g/mol. Its IUPAC name is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111321224
Molecular FormulaC22H39N5O2S
Molecular Weight437.65 g/mol
Exact Mass437.28
IUPAC Name2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(C)(C)N1CCCCC1
InChIInChI=1S/C22H39N5O2S/c1-18(2)26-30(28,29)16-20-11-9-19(10-12-20)15-24-21(23-5)25-17-22(3,4)27-13-7-6-8-14-27/h9-12,18,26H,6-8,13-17H2,1-5H3,(H2,23,24,25)
InChIKeyFEBYLZGAKZSEOG-UHFFFAOYSA-N
XLogP2.44
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.65
LogP ≤ 52.44
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-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110952456
1-[[4-(methoxymethyl)phenyl]methyl]-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111319968
N-butan-2-yl-4-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111319999
1-benzyl-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 110952455
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(3-sulfamoylphenyl)methyl]guanidine
CID 111320490
1-[(1-ethylpyrrolidin-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111262544
2-methyl-1-(3-methylbutan-2-yl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111000644
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111320195
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967480
1-(3-benzylsulfonylpropyl)-2-methyl-3-(2-methyl-2-piperidin-1-ylpropyl)guanidine
CID 111321130
1-[(5-ethylthiophen-2-yl)methyl]-2-methyl-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111956711
5-[[[N'-methyl-N-(2-methyl-2-piperidin-1-ylpropyl)carbamimidoyl]amino]methyl]furan-2-carboxamide
CID 111908477

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111321224) is 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccc(CS(=O)(=O)NC(C)C)cc1)NCC(C)(C)N1CCCCC1.
What is the InChIKey of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is FEBYLZGAKZSEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O2S/c1-18(2)26-30(28,29)16-20-11-9-19(10-12-20)15-24-21(23-5)25-17-22(3,4)27-13-7-6-8-14-27/h9-12,18,26H,6-8,13-17H2,1-5H3,(H2,23,24,25).
What are the key properties of 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 437.65 g/mol, XLogP of 2.44, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methyl-2-piperidin-1-ylpropyl)-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111321224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).