1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

C22H33N5O2S — CID 111390487

IUPAC1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN(CCCN/C(=N\C)NCc1cccc(CS(=O)(=O)NC)c1)c1ccccc1
InChIInChI=1S/C22H33N5O2S/c1-4-27(21-12-6-5-7-13-21)15-9-14-25-22(23-2)26-17-19-10-8-11-20(16-19)18-30(28,29)24-3/h5-8,10-13,16,24H,4,9,14-15,17-18H2,1-3H3,(H2,23,25,26)
InChIKeyKILBYXCUUGDDLS-UHFFFAOYSA-N
MW431.61 g/mol
LogP2.32
Rot. Bonds11

About 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine

1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (PubChem CID 111390487) has the molecular formula C22H33N5O2S and a molecular weight of 431.61 g/mol. Its IUPAC name is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.

Molecular Properties

Compound Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
PubChem CID111390487
Molecular FormulaC22H33N5O2S
Molecular Weight431.61 g/mol
Exact Mass431.24
IUPAC Name1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
SMILESCCN(CCCN/C(=N\C)NCc1cccc(CS(=O)(=O)NC)c1)c1ccccc1
InChIInChI=1S/C22H33N5O2S/c1-4-27(21-12-6-5-7-13-21)15-9-14-25-22(23-2)26-17-19-10-8-11-20(16-19)18-30(28,29)24-3/h5-8,10-13,16,24H,4,9,14-15,17-18H2,1-3H3,(H2,23,25,26)
InChIKeyKILBYXCUUGDDLS-UHFFFAOYSA-N
XLogP2.32
TPSA85.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.61
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine
CID 111130566
2-methyl-1-[[3-(methylsulfamoylmethyl)phenyl]methyl]-3-pentylguanidine;hydroiodide
CID 111130565
N-ethyl-3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111390183
1-[(2-ethylphenyl)methyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine
CID 111636672
1-[3-(N-ethylanilino)propyl]-3-[3-[ethyl(methylsulfonyl)amino]propyl]-2-methylguanidine
CID 111390073
1-[3-(N-ethylanilino)propyl]-2-methyl-3-(3-methylsulfonylpropyl)guanidine
CID 111390055
1-ethyl-3-[3-(N-ethylanilino)propyl]-2-methylguanidine
CID 111390105
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(oxan-4-yloxymethyl)phenyl]methyl]guanidine
CID 111768047
4-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]benzamide;hydroiodide
CID 111389998
1-[2-(2-chlorophenyl)ethyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111883116
1-[3-(N-ethylanilino)propyl]-2,3-dimethylguanidine;hydroiodide
CID 110919333
N-[3-[[[N-[3-(N-ethylanilino)propyl]-N'-methylcarbamimidoyl]amino]methyl]phenyl]pyrrolidine-1-carboxamide;hydroiodide
CID 111390070

Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The IUPAC name of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine (CID 111390487) is 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine.
What is the SMILES notation for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The canonical SMILES for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is CCN(CCCN/C(=N\C)NCc1cccc(CS(=O)(=O)NC)c1)c1ccccc1.
What is the InChIKey of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
The InChIKey is KILBYXCUUGDDLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O2S/c1-4-27(21-12-6-5-7-13-21)15-9-14-25-22(23-2)26-17-19-10-8-11-20(16-19)18-30(28,29)24-3/h5-8,10-13,16,24H,4,9,14-15,17-18H2,1-3H3,(H2,23,25,26).
What are the key properties of 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine?
1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine has a molecular weight of 431.61 g/mol, XLogP of 2.32, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-ethylanilino)propyl]-2-methyl-3-[[3-(methylsulfamoylmethyl)phenyl]methyl]guanidine is sourced from PubChem (CID 111390487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).