1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine

C21H32N4OS — CID 111519199

IUPAC1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCc1ncc(CC)s1
InChIInChI=1S/C21H32N4OS/c1-4-19-16-25-20(27-19)12-14-24-21(22-5-2)23-13-9-15-26-17(3)18-10-7-6-8-11-18/h6-8,10-11,16-17H,4-5,9,12-15H2,1-3H3,(H2,22,23,24)
InChIKeyUWQUXJCBVGWROI-UHFFFAOYSA-N
MW388.58 g/mol
LogP3.97
Rot. Bonds11

About 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine

1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine (PubChem CID 111519199) has the molecular formula C21H32N4OS and a molecular weight of 388.58 g/mol. Its IUPAC name is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
PubChem CID111519199
Molecular FormulaC21H32N4OS
Molecular Weight388.58 g/mol
Exact Mass388.23
IUPAC Name1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine
SMILESCCN/C(=N\CCCOC(C)c1ccccc1)NCCc1ncc(CC)s1
InChIInChI=1S/C21H32N4OS/c1-4-19-16-25-20(27-19)12-14-24-21(22-5-2)23-13-9-15-26-17(3)18-10-7-6-8-11-18/h6-8,10-11,16-17H,4-5,9,12-15H2,1-3H3,(H2,22,23,24)
InChIKeyUWQUXJCBVGWROI-UHFFFAOYSA-N
XLogP3.97
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.58
LogP ≤ 53.97
H-Bond Donors ≤ 52
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-(3-anilinopropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine;hydroiodide
CID 111533086
1-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-3-(2-phenylethyl)guanidine
CID 111510580
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(2,2,2-trifluoroethoxy)propyl]guanidine;hydroiodide
CID 111531652
2-(3-cyclopentyloxypropyl)-1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]guanidine
CID 111531383
1-ethyl-3-[2-(3-methyl-1,2,4-oxadiazol-5-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine;hydroiodide
CID 111403504
1-tert-butyl-3-ethyl-2-[3-(1-phenylethoxy)propyl]guanidine
CID 110966932
methyl 3-[[N-ethyl-N'-[3-(1-phenylethoxy)propyl]carbamimidoyl]amino]propanoate
CID 111403831
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(2-methoxyethoxy)butyl]guanidine;hydroiodide
CID 111533442
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(2-methylpropyl)guanidine
CID 111511673
1-ethyl-3-[4-(2-methoxyethoxy)butyl]-2-[3-(1-phenylethoxy)propyl]guanidine
CID 111403509
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[4-(4-phenylpiperazin-1-yl)butyl]guanidine
CID 111532987
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-(3-methylsulfonylpropyl)guanidine
CID 111531261

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine?
The IUPAC name of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine (CID 111519199) is 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine?
The canonical SMILES for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine is CCN/C(=N\CCCOC(C)c1ccccc1)NCCc1ncc(CC)s1.
What is the InChIKey of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine?
The InChIKey is UWQUXJCBVGWROI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4OS/c1-4-19-16-25-20(27-19)12-14-24-21(22-5-2)23-13-9-15-26-17(3)18-10-7-6-8-11-18/h6-8,10-11,16-17H,4-5,9,12-15H2,1-3H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine?
1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine has a molecular weight of 388.58 g/mol, XLogP of 3.97, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-[3-(1-phenylethoxy)propyl]guanidine is sourced from PubChem (CID 111519199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).