1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

C19H28N4OS — CID 111933791

IUPAC1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(C)n1)NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H28N4OS/c1-5-20-19(21-7-6-17-13-25-16(4)23-17)22-8-9-24-18-11-14(2)10-15(3)12-18/h10-13H,5-9H2,1-4H3,(H2,20,21,22)
InChIKeyWNHRPTDOPAZJRK-UHFFFAOYSA-N
MW360.53 g/mol
LogP3.24
Rot. Bonds8

About 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine

1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (PubChem CID 111933791) has the molecular formula C19H28N4OS and a molecular weight of 360.53 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
PubChem CID111933791
Molecular FormulaC19H28N4OS
Molecular Weight360.53 g/mol
Exact Mass360.20
IUPAC Name1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
SMILESCCN/C(=N\CCc1csc(C)n1)NCCOc1cc(C)cc(C)c1
InChIInChI=1S/C19H28N4OS/c1-5-20-19(21-7-6-17-13-25-16(4)23-17)22-8-9-24-18-11-14(2)10-15(3)12-18/h10-13H,5-9H2,1-4H3,(H2,20,21,22)
InChIKeyWNHRPTDOPAZJRK-UHFFFAOYSA-N
XLogP3.24
TPSA58.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.53
LogP ≤ 53.24
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

1-ethyl-3-[2-(4-methylphenyl)sulfanylethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111375826
1-ethyl-3-[2-(4-methoxyphenyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111170434
1-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-3-(2-naphthalen-2-ylethyl)guanidine
CID 111933421
1-ethyl-2-(2-methylsulfanylethyl)-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111345815
1-cyclopropyl-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 110989379
1-ethyl-3-(3-methylbutan-2-yl)-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111002765
2-[2-(5-bromothiophen-2-yl)ethyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111863283
1-ethyl-3-[2-(N-methylanilino)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111933243
1-ethyl-2-[3-(2-methylpropoxy)propyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111402200
1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 109406808
1-ethyl-3-[2-(6-methyl-1H-indol-3-yl)ethyl]-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111934187
1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350969

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The IUPAC name of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine (CID 111933791) is 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The canonical SMILES for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is CCN/C(=N\CCc1csc(C)n1)NCCOc1cc(C)cc(C)c1.
What is the InChIKey of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
The InChIKey is WNHRPTDOPAZJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4OS/c1-5-20-19(21-7-6-17-13-25-16(4)23-17)22-8-9-24-18-11-14(2)10-15(3)12-18/h10-13H,5-9H2,1-4H3,(H2,20,21,22).
What are the key properties of 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine?
1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine has a molecular weight of 360.53 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenoxy)ethyl]-3-ethyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine is sourced from PubChem (CID 111933791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).