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

C21H31N5O2S — CID 111330436

IUPAC1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C21H31N5O2S/c1-4-23-21(25-16-18-9-11-20(12-10-18)29(22,27)28)24-13-14-26(5-2)19-8-6-7-17(3)15-19/h6-12,15H,4-5,13-14,16H2,1-3H3,(H2,22,27,28)(H2,23,24,25)
InChIKeyKKUOTAWWASNYIO-UHFFFAOYSA-N
MW417.58 g/mol
LogP2.22
Rot. Bonds9

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

1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111330436) has the molecular formula C21H31N5O2S and a molecular weight of 417.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111330436
Molecular FormulaC21H31N5O2S
Molecular Weight417.58 g/mol
Exact Mass417.22
IUPAC Name1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCN(CC)c1cccc(C)c1
InChIInChI=1S/C21H31N5O2S/c1-4-23-21(25-16-18-9-11-20(12-10-18)29(22,27)28)24-13-14-26(5-2)19-8-6-7-17(3)15-19/h6-12,15H,4-5,13-14,16H2,1-3H3,(H2,22,27,28)(H2,23,24,25)
InChIKeyKKUOTAWWASNYIO-UHFFFAOYSA-N
XLogP2.22
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 ≤ 52.22
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-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[2-(4-sulfamoylphenyl)ethyl]guanidine
CID 111330954
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111612996
3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]-N-methylbenzamide
CID 111330448
2-[3-[[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111765976
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111330681
1-[2-(N-ethyl-3-methylanilino)ethyl]-2-methyl-3-[(3-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111330599
N-[2-[[ethylamino-[2-(N-ethyl-3-methylanilino)ethylamino]methylidene]amino]ethyl]acetamide
CID 111330894
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(2-methyl-1,3-thiazol-5-yl)methyl]guanidine
CID 111330498
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(6-imidazol-1-yl-3-pyridinyl)methyl]guanidine
CID 111330480
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111358024
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)methyl]guanidine
CID 111330762

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 111330436) is 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCN(CC)c1cccc(C)c1.
What is the InChIKey of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is KKUOTAWWASNYIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O2S/c1-4-23-21(25-16-18-9-11-20(12-10-18)29(22,27)28)24-13-14-26(5-2)19-8-6-7-17(3)15-19/h6-12,15H,4-5,13-14,16H2,1-3H3,(H2,22,27,28)(H2,23,24,25).
What are the key properties of 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 417.58 g/mol, XLogP of 2.22, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(N-ethyl-3-methylanilino)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111330436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).