1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine

C20H30N4O2S — CID 111214141

IUPAC1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(CC)n1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H30N4O2S/c1-5-19-24-16(14-27-19)10-12-23-20(21-6-2)22-11-9-15-7-8-17(25-3)18(13-15)26-4/h7-8,13-14H,5-6,9-12H2,1-4H3,(H2,21,22,23)
InChIKeyLXOPULZZGGPDBJ-UHFFFAOYSA-N
MW390.55 g/mol
LogP3.06
Rot. Bonds10

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111214141) has the molecular formula C20H30N4O2S and a molecular weight of 390.55 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111214141
Molecular FormulaC20H30N4O2S
Molecular Weight390.55 g/mol
Exact Mass390.21
IUPAC Name1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(CC)n1)NCCc1ccc(OC)c(OC)c1
InChIInChI=1S/C20H30N4O2S/c1-5-19-24-16(14-27-19)10-12-23-20(21-6-2)22-11-9-15-7-8-17(25-3)18(13-15)26-4/h7-8,13-14H,5-6,9-12H2,1-4H3,(H2,21,22,23)
InChIKeyLXOPULZZGGPDBJ-UHFFFAOYSA-N
XLogP3.06
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.55
LogP ≤ 53.06
H-Bond Donors ≤ 52
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-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(3-methoxy-4-methylphenyl)ethyl]guanidine
CID 111588591
1-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111339587
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[3-(4-methyl-1,3-thiazol-2-yl)propyl]guanidine;hydroiodide
CID 111215264
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(4-methoxyphenyl)ethyl]guanidine
CID 111170026
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[3-(3,4-dimethoxyphenyl)propyl]-3-ethylguanidine
CID 111213781
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111201053
1-[2-(3,4-dimethoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111041298
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111170434
3-[2-[[N-ethyl-N'-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]carbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
CID 111633192
1-[3-(3-ethoxy-4-methoxyphenyl)propyl]-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-methylguanidine
CID 111574681
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(3-methylbutyl)guanidine;hydroiodide
CID 110978228
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[(2-methoxyphenyl)methyl]guanidine;hydroiodide
CID 111216790

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111214141) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CCc1csc(CC)n1)NCCc1ccc(OC)c(OC)c1.
What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is LXOPULZZGGPDBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2S/c1-5-19-24-16(14-27-19)10-12-23-20(21-6-2)22-11-9-15-7-8-17(25-3)18(13-15)26-4/h7-8,13-14H,5-6,9-12H2,1-4H3,(H2,21,22,23).
What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 390.55 g/mol, XLogP of 3.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111214141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).