1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine

C19H32N4O4S — CID 111683526

IUPAC1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C19H32N4O4S/c1-4-20-19(21-9-10-23-11-13-28(24,25)14-12-23)22-15-16(2)27-18-8-6-5-7-17(18)26-3/h5-8,16H,4,9-15H2,1-3H3,(H2,20,21,22)
InChIKeyWPRKQXUUSRVJRV-UHFFFAOYSA-N
MW412.56 g/mol
LogP0.75
Rot. Bonds9

About 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine

1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine (PubChem CID 111683526) has the molecular formula C19H32N4O4S and a molecular weight of 412.56 g/mol. Its IUPAC name is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine.

Molecular Properties

Compound Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
PubChem CID111683526
Molecular FormulaC19H32N4O4S
Molecular Weight412.56 g/mol
Exact Mass412.21
IUPAC Name1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
SMILESCCN/C(=N\CC(C)Oc1ccccc1OC)NCCN1CCS(=O)(=O)CC1
InChIInChI=1S/C19H32N4O4S/c1-4-20-19(21-9-10-23-11-13-28(24,25)14-12-23)22-15-16(2)27-18-8-6-5-7-17(18)26-3/h5-8,16H,4,9-15H2,1-3H3,(H2,20,21,22)
InChIKeyWPRKQXUUSRVJRV-UHFFFAOYSA-N
XLogP0.75
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 50.75
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'}

Analyze 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]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-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]guanidine
CID 111683342
1-[2-(1,1-dioxo-1,2-thiazolidin-2-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine
CID 111682974
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(4-methylpiperazin-1-yl)butyl]guanidine
CID 111683724
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[(2-methoxyphenyl)methyl]guanidine
CID 111218205
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine
CID 111494298
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine
CID 111866296
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111502868
1-[2-(diethylamino)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine;hydroiodide
CID 111682543
2-[[2-(difluoromethoxy)phenyl]methyl]-1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111866295
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-(3-methoxypropyl)guanidine
CID 111494506
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[4-(2-oxo-1-pyridinyl)butyl]guanidine;hydroiodide
CID 111682347
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-(3-hydroxy-2-phenylpropyl)guanidine;hydroiodide
CID 109410294

Frequently Asked Questions

What is the IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine?
The IUPAC name of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine (CID 111683526) is 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine.
What is the SMILES notation for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine?
The canonical SMILES for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine is CCN/C(=N\CC(C)Oc1ccccc1OC)NCCN1CCS(=O)(=O)CC1.
What is the InChIKey of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine?
The InChIKey is WPRKQXUUSRVJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O4S/c1-4-20-19(21-9-10-23-11-13-28(24,25)14-12-23)22-15-16(2)27-18-8-6-5-7-17(18)26-3/h5-8,16H,4,9-15H2,1-3H3,(H2,20,21,22).
What are the key properties of 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine?
1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine has a molecular weight of 412.56 g/mol, XLogP of 0.75, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethyl]-3-ethyl-2-[2-(2-methoxyphenoxy)propyl]guanidine is sourced from PubChem (CID 111683526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).