1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine

C20H36N4O4S — CID 111783210

IUPAC1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H36N4O4S/c1-7-21-19(23-15-20(4,5)24-29(6,25)26)22-13-12-16-10-11-17(27-8-2)18(14-16)28-9-3/h10-11,14,24H,7-9,12-13,15H2,1-6H3,(H2,21,22,23)
InChIKeyQAAMOPXKTADCLF-UHFFFAOYSA-N
MW428.60 g/mol
LogP1.91
Rot. Bonds12

About 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine

1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine (PubChem CID 111783210) has the molecular formula C20H36N4O4S and a molecular weight of 428.60 g/mol. Its IUPAC name is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
PubChem CID111783210
Molecular FormulaC20H36N4O4S
Molecular Weight428.60 g/mol
Exact Mass428.25
IUPAC Name1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine
SMILESCCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCc1ccc(OCC)c(OCC)c1
InChIInChI=1S/C20H36N4O4S/c1-7-21-19(23-15-20(4,5)24-29(6,25)26)22-13-12-16-10-11-17(27-8-2)18(14-16)28-9-3/h10-11,14,24H,7-9,12-13,15H2,1-6H3,(H2,21,22,23)
InChIKeyQAAMOPXKTADCLF-UHFFFAOYSA-N
XLogP1.91
TPSA101.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.60
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111781443
1-[2-(3-chlorophenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111785840
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-sulfamoylethyl)guanidine
CID 111246415
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111513312
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654417
1-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]-3-(2-pyridin-2-ylethyl)guanidine
CID 111782044
N-cyclopropyl-2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]acetamide
CID 111246377
N-[2-[[N'-[2-(3,4-diethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111245926
N-[4-[2-[[[2-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]phenyl]acetamide
CID 111246249
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111214280
1-[2-(3,4-diethoxyphenyl)ethyl]-2-methyl-3-(2-methylsulfonylethyl)guanidine;hydroiodide
CID 111246046
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111245627

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine?
The IUPAC name of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine (CID 111783210) is 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine?
The canonical SMILES for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine is CCN/C(=N\CC(C)(C)NS(C)(=O)=O)NCCc1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine?
The InChIKey is QAAMOPXKTADCLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O4S/c1-7-21-19(23-15-20(4,5)24-29(6,25)26)22-13-12-16-10-11-17(27-8-2)18(14-16)28-9-3/h10-11,14,24H,7-9,12-13,15H2,1-6H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine?
1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine has a molecular weight of 428.60 g/mol, XLogP of 1.91, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine is sourced from PubChem (CID 111783210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).