1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C22H32N4O2S — CID 111037904

IUPAC1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCc1ccc(C)cc1
InChIInChI=1S/C22H32N4O2S/c1-4-5-14-24-22(25-15-19-8-6-18(2)7-9-19)26-16-20-10-12-21(13-11-20)17-29(27,28)23-3/h6-13,23H,4-5,14-17H2,1-3H3,(H2,24,25,26)
InChIKeyMNWOJHSOAFZPKX-UHFFFAOYSA-N
MW416.59 g/mol
LogP3.08
Rot. Bonds10

About 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111037904) has the molecular formula C22H32N4O2S and a molecular weight of 416.59 g/mol. Its IUPAC name is 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111037904
Molecular FormulaC22H32N4O2S
Molecular Weight416.59 g/mol
Exact Mass416.22
IUPAC Name1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCc1ccc(C)cc1
InChIInChI=1S/C22H32N4O2S/c1-4-5-14-24-22(25-15-19-8-6-18(2)7-9-19)26-16-20-10-12-21(13-11-20)17-29(27,28)23-3/h6-13,23H,4-5,14-17H2,1-3H3,(H2,24,25,26)
InChIKeyMNWOJHSOAFZPKX-UHFFFAOYSA-N
XLogP3.08
TPSA82.59 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.59
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-butyl-3-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111151392
1-butyl-2-[(4-methylphenyl)methyl]-3-(2-sulfamoylethyl)guanidine
CID 111046619
1-butyl-3-[[5-fluoro-2-(methylsulfonylmethyl)phenyl]methyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111824664
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111066411
1-butyl-3-[3-[ethylsulfonyl(methyl)amino]propyl]-2-[(4-methylphenyl)methyl]guanidine;hydroiodide
CID 111066410
1-butyl-2-[(4-methylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 111466134
1-butyl-3-ethyl-2-[[4-(methylsulfonylmethyl)phenyl]methyl]guanidine
CID 111151208
1-amino-3-butyl-2-[(4-methylphenyl)methyl]guanidine
CID 116512548
1-butyl-3-[2-(methanesulfonamido)-2-methylpropyl]-2-[(4-methylphenyl)methyl]guanidine
CID 111112014
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111876690
1-butyl-3-[(4-methylphenyl)methyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111081473
1-ethyl-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]-3-prop-2-ynylguanidine
CID 111850138

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111037904) is 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is CCCCN/C(=N\Cc1ccc(CS(=O)(=O)NC)cc1)NCc1ccc(C)cc1.
What is the InChIKey of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is MNWOJHSOAFZPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O2S/c1-4-5-14-24-22(25-15-19-8-6-18(2)7-9-19)26-16-20-10-12-21(13-11-20)17-29(27,28)23-3/h6-13,23H,4-5,14-17H2,1-3H3,(H2,24,25,26).
What are the key properties of 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 416.59 g/mol, XLogP of 3.08, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[(4-methylphenyl)methyl]-2-[[4-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111037904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).