1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine

C21H36N4O4S — CID 111298481

IUPAC1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C21H36N4O4S/c1-5-22-21(23-10-11-25-12-14-30(26,27)15-13-25)24-17(4)18-8-9-19(28-6-2)20(16-18)29-7-3/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyXXAIJXLXXXPQAQ-UHFFFAOYSA-N
MW440.61 g/mol
LogP1.83
Rot. Bonds10

About 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine

1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine (PubChem CID 111298481) has the molecular formula C21H36N4O4S and a molecular weight of 440.61 g/mol. Its IUPAC name is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine.

Molecular Properties

Compound Name1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
PubChem CID111298481
Molecular FormulaC21H36N4O4S
Molecular Weight440.61 g/mol
Exact Mass440.25
IUPAC Name1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
SMILESCCN/C(=N\CCN1CCS(=O)(=O)CC1)NC(C)c1ccc(OCC)c(OCC)c1
InChIInChI=1S/C21H36N4O4S/c1-5-22-21(23-10-11-25-12-14-30(26,27)15-13-25)24-17(4)18-8-9-19(28-6-2)20(16-18)29-7-3/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,22,23,24)
InChIKeyXXAIJXLXXXPQAQ-UHFFFAOYSA-N
XLogP1.83
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.61
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
CID 111298300
2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-1-ethyl-3-[1-[4-(2-methylpropyl)phenyl]ethyl]guanidine
CID 111298811
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methoxyethyl)guanidine
CID 111297881
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-(2-methylsulfonylethyl)guanidine
CID 111297717
3-[[[1-(3,4-diethoxyphenyl)ethylamino]-(ethylamino)methylidene]amino]-N-propylpropanamide
CID 111298171
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-ethylpiperazin-1-yl)propyl]guanidine
CID 111297687
2-[2-(benzenesulfonyl)ethyl]-1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethylguanidine
CID 111298445
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[3-(2-methoxyethoxy)propyl]guanidine
CID 111297789
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-methylsulfonylethoxy)ethyl]guanidine;hydroiodide
CID 111514737
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111297595
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111297520
1-[1-(3,4-diethoxyphenyl)ethyl]-3-ethyl-2-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]guanidine
CID 111297563

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The IUPAC name of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine (CID 111298481) is 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine.
What is the SMILES notation for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The canonical SMILES for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine is CCN/C(=N\CCN1CCS(=O)(=O)CC1)NC(C)c1ccc(OCC)c(OCC)c1.
What is the InChIKey of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
The InChIKey is XXAIJXLXXXPQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O4S/c1-5-22-21(23-10-11-25-12-14-30(26,27)15-13-25)24-17(4)18-8-9-19(28-6-2)20(16-18)29-7-3/h8-9,16-17H,5-7,10-15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine?
1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine has a molecular weight of 440.61 g/mol, XLogP of 1.83, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-diethoxyphenyl)ethyl]-2-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine is sourced from PubChem (CID 111298481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).