3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C18H26N4OS — CID 109424002

IUPAC3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCOc1ccccc1CCN/C(=N/C)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H26N4OS/c1-5-23-17-9-7-6-8-15(17)10-11-20-18(19-3)22(4)12-16-13-24-14(2)21-16/h6-9,13H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyOBJIXJXYPIEILJ-UHFFFAOYSA-N
MW346.50 g/mol
LogP3.10
Rot. Bonds7

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

3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109424002) has the molecular formula C18H26N4OS and a molecular weight of 346.50 g/mol. Its IUPAC name is 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109424002
Molecular FormulaC18H26N4OS
Molecular Weight346.50 g/mol
Exact Mass346.18
IUPAC Name3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCOc1ccccc1CCN/C(=N/C)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H26N4OS/c1-5-23-17-9-7-6-8-15(17)10-11-20-18(19-3)22(4)12-16-13-24-14(2)21-16/h6-9,13H,5,10-12H2,1-4H3,(H,19,20)
InChIKeyOBJIXJXYPIEILJ-UHFFFAOYSA-N
XLogP3.10
TPSA49.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-naphthalen-1-ylethyl)guanidine;hydroiodide
CID 109421689
2-[2-(2-ethoxyphenyl)ethyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425269
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 109423414
1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
3-[2-(3-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109420709
3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109425136
3-[2-[(2-methoxyphenyl)methoxy]ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422692
3-[[6-(2-ethoxyphenoxy)-3-pyridinyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109425149
3-[(2-ethoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454938
3-[2-(furan-2-yl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422858
1-benzyl-1,2-dimethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 110951889

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109424002) is 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCOc1ccccc1CCN/C(=N/C)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is OBJIXJXYPIEILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N4OS/c1-5-23-17-9-7-6-8-15(17)10-11-20-18(19-3)22(4)12-16-13-24-14(2)21-16/h6-9,13H,5,10-12H2,1-4H3,(H,19,20).
What are the key properties of 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 346.50 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109424002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).