1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

C21H31N5O2S — CID 111330954

IUPAC1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN(CCN/C(=N\C)NCCc1ccc(S(N)(=O)=O)cc1)c1cccc(C)c1
InChIInChI=1S/C21H31N5O2S/c1-4-26(19-7-5-6-17(2)16-19)15-14-25-21(23-3)24-13-12-18-8-10-20(11-9-18)29(22,27)28/h5-11,16H,4,12-15H2,1-3H3,(H2,22,27,28)(H2,23,24,25)
InChIKeyBGWYSRVJOUKRPJ-UHFFFAOYSA-N
MW417.58 g/mol
LogP1.88
Rot. Bonds9

About 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (PubChem CID 111330954) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
PubChem CID111330954
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
SMILESCCN(CCN/C(=N\C)NCCc1ccc(S(N)(=O)=O)cc1)c1cccc(C)c1
InChIInChI=1S/C21H31N5O2S/c1-4-26(19-7-5-6-17(2)16-19)15-14-25-21(23-3)24-13-12-18-8-10-20(11-9-18)29(22,27)28/h5-11,16H,4,12-15H2,1-3H3,(H2,22,27,28)(H2,23,24,25)
InChIKeyBGWYSRVJOUKRPJ-UHFFFAOYSA-N
XLogP1.88
TPSA99.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.58
LogP ≤ 51.88
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'}

Analyze 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111330599
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111330436
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(5-sulfamoylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111330439
1-[2-(N-ethyl-3-methylanilino)ethyl]-2,3-dimethylguanidine
CID 110919596
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-(2-methyl-2-methylsulfonylpropyl)guanidine;hydroiodide
CID 111967538
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111612996
1-[2-[di(propan-2-yl)amino]ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111248775
2-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]-N-propylacetamide
CID 111330654
2-methyl-1-[(4-methylphenyl)methyl]-3-[2-(4-sulfamoylphenyl)ethyl]guanidine;hydroiodide
CID 111245416
1-[(3-fluoro-4-methylphenyl)methyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111846603
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(1-methylpyrrol-3-yl)methyl]guanidine;hydroiodide
CID 111967534
methyl 6-[[N-[2-(N-ethyl-3-methylanilino)ethyl]-N'-methylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111330959

Frequently Asked Questions

What is the IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine (CID 111330954) is 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is CCN(CCN/C(=N\C)NCCc1ccc(S(N)(=O)=O)cc1)c1cccc(C)c1.
What is the InChIKey of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
The InChIKey is BGWYSRVJOUKRPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-4-26(19-7-5-6-17(2)16-19)15-14-25-21(23-3)24-13-12-18-8-10-20(11-9-18)29(22,27)28/h5-11,16H,4,12-15H2,1-3H3,(H2,22,27,28)(H2,23,24,25).
What are the key properties of 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine?
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine has a molecular weight of 417.58 g/mol, XLogP of 1.88, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine is sourced from PubChem (CID 111330954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).