2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

C24H34N4O2S — CID 111854658

IUPAC2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C24H34N4O2S/c1-19(2)28-31(29,30)17-21-11-8-7-10-20(21)16-26-23(25-3)27-18-24(14-9-15-24)22-12-5-4-6-13-22/h4-8,10-13,19,28H,9,14-18H2,1-3H3,(H2,25,26,27)
InChIKeyQVKBYBBUNRKBCL-UHFFFAOYSA-N
MW442.63 g/mol
LogP3.30
Rot. Bonds9

About 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine

2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111854658) has the molecular formula C24H34N4O2S and a molecular weight of 442.63 g/mol. Its IUPAC name is 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111854658
Molecular FormulaC24H34N4O2S
Molecular Weight442.63 g/mol
Exact Mass442.24
IUPAC Name2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESC/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)NCC1(c2ccccc2)CCC1
InChIInChI=1S/C24H34N4O2S/c1-19(2)28-31(29,30)17-21-11-8-7-10-20(21)16-26-23(25-3)27-18-24(14-9-15-24)22-12-5-4-6-13-22/h4-8,10-13,19,28H,9,14-18H2,1-3H3,(H2,25,26,27)
InChIKeyQVKBYBBUNRKBCL-UHFFFAOYSA-N
XLogP3.30
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.63
LogP ≤ 53.30
H-Bond Donors ≤ 53
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-[(1-phenylcyclopropyl)methyl]-3-[[4-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111857024
1-[[2-(dimethylsulfamoyl)phenyl]methyl]-2-methyl-3-[(1-phenylcyclobutyl)methyl]guanidine
CID 111855502
2-methyl-1-(2-phenylpropyl)-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111342662
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopentyl)methyl]guanidine
CID 111852576
2-methyl-N-[4-[[[N'-methyl-N-[(1-phenylcyclobutyl)methyl]carbamimidoyl]amino]methyl]phenyl]propanamide;hydroiodide
CID 111855179
1-butyl-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111151607
1-[[2-(methanesulfonamido)phenyl]methyl]-2-methyl-3-[(1-phenylcyclopropyl)methyl]guanidine;hydroiodide
CID 111856341
2-methyl-1-[(4-methylsulfonylphenyl)methyl]-3-[(1-phenylcyclobutyl)methyl]guanidine;hydroiodide
CID 111855075
1-[(4-chlorophenyl)methyl]-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111132029
1-(2-methoxyethyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine
CID 110940082
1-(3-hydroxy-2-phenylpropyl)-2-methyl-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 109408802
2-methyl-1-[(3-methylthiophen-2-yl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111893502

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111854658) is 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is C/N=C(/NCc1ccccc1CS(=O)(=O)NC(C)C)NCC1(c2ccccc2)CCC1.
What is the InChIKey of 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is QVKBYBBUNRKBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N4O2S/c1-19(2)28-31(29,30)17-21-11-8-7-10-20(21)16-26-23(25-3)27-18-24(14-9-15-24)22-12-5-4-6-13-22/h4-8,10-13,19,28H,9,14-18H2,1-3H3,(H2,25,26,27).
What are the key properties of 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine?
2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 442.63 g/mol, XLogP of 3.30, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1-phenylcyclobutyl)methyl]-3-[[2-(propan-2-ylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111854658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).