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

C19H26N4O3S — CID 111276481

IUPAC1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCOc1ccc(C)cc1
InChIInChI=1S/C19H26N4O3S/c1-3-21-19(22-12-13-26-17-8-4-15(2)5-9-17)23-14-16-6-10-18(11-7-16)27(20,24)25/h4-11H,3,12-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23)
InChIKeySKNXZXKSARFFPB-UHFFFAOYSA-N
MW390.51 g/mol
LogP1.78
Rot. Bonds8

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

1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (PubChem CID 111276481) has the molecular formula C19H26N4O3S and a molecular weight of 390.51 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
PubChem CID111276481
Molecular FormulaC19H26N4O3S
Molecular Weight390.51 g/mol
Exact Mass390.17
IUPAC Name1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine
SMILESCCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCOc1ccc(C)cc1
InChIInChI=1S/C19H26N4O3S/c1-3-21-19(22-12-13-26-17-8-4-15(2)5-9-17)23-14-16-6-10-18(11-7-16)27(20,24)25/h4-11H,3,12-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23)
InChIKeySKNXZXKSARFFPB-UHFFFAOYSA-N
XLogP1.78
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 51.78
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-[(4-cyanophenyl)methyl]-1-ethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276640
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[2-(4-methylsulfonylphenyl)ethyl]guanidine
CID 111613592
1-ethyl-2-[[4-(methylsulfamoyl)phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111006003
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(4-sulfamoylphenyl)methyl]guanidine;hydroiodide
CID 111405304
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[2-[(4-methylphenyl)sulfonylamino]ethyl]guanidine
CID 111182474
1-ethyl-3-(2-phenylethyl)-2-[(4-sulfamoylphenyl)methyl]guanidine
CID 111134633
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine
CID 111277273
2-[3-[[[ethylamino-[2-(4-methylphenoxy)ethylamino]methylidene]amino]methyl]phenoxy]acetamide
CID 111764811
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine
CID 111277189
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111513279
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(1-methylpyrazol-4-yl)methyl]guanidine
CID 111277541
1-ethyl-2-[(4-methylphenyl)methyl]-3-[2-(4-methylsulfonylphenyl)ethyl]guanidine;hydroiodide
CID 111614064

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine (CID 111276481) is 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is CCN/C(=N\Cc1ccc(S(N)(=O)=O)cc1)NCCOc1ccc(C)cc1.
What is the InChIKey of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
The InChIKey is SKNXZXKSARFFPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S/c1-3-21-19(22-12-13-26-17-8-4-15(2)5-9-17)23-14-16-6-10-18(11-7-16)27(20,24)25/h4-11H,3,12-14H2,1-2H3,(H2,20,24,25)(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine?
1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine has a molecular weight of 390.51 g/mol, XLogP of 1.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-methylphenoxy)ethyl]-2-[(4-sulfamoylphenyl)methyl]guanidine is sourced from PubChem (CID 111276481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).