1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine

C21H32N4O2S — CID 111517909

IUPAC1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C21H32N4O2S/c1-7-17-13-24-20(28-17)9-10-23-21(22-8-2)25(4)14-16-12-19(27-6)18(26-5)11-15(16)3/h11-13H,7-10,14H2,1-6H3,(H,22,23)
InChIKeyXWORBXIOTXSIRJ-UHFFFAOYSA-N
MW404.58 g/mol
LogP3.67
Rot. Bonds9

About 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine

1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine (PubChem CID 111517909) has the molecular formula C21H32N4O2S and a molecular weight of 404.58 g/mol. Its IUPAC name is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine.

Molecular Properties

Compound Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
PubChem CID111517909
Molecular FormulaC21H32N4O2S
Molecular Weight404.58 g/mol
Exact Mass404.22
IUPAC Name1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
SMILESCCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1cc(OC)c(OC)cc1C
InChIInChI=1S/C21H32N4O2S/c1-7-17-13-24-20(28-17)9-10-23-21(22-8-2)25(4)14-16-12-19(27-6)18(26-5)11-15(16)3/h11-13H,7-10,14H2,1-6H3,(H,22,23)
InChIKeyXWORBXIOTXSIRJ-UHFFFAOYSA-N
XLogP3.67
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.58
LogP ≤ 53.67
H-Bond Donors ≤ 51
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-[(2,4-dimethoxyphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine
CID 111514684
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(thiophen-3-ylmethyl)guanidine;hydroiodide
CID 111518228
N-[2-[[[(4,5-dimethoxy-2-methylphenyl)methyl-methylamino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111368067
2-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-1-methylguanidine;hydroiodide
CID 109392699
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(3-hydroxy-2-methylpropyl)-1-methylguanidine
CID 111368037
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-(oxolan-3-ylmethyl)guanidine
CID 109382670
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[3-(4-hydroxypiperidin-1-yl)propyl]-1-methylguanidine;hydroiodide
CID 111368048
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-(2-ethyl-2-hydroxybutyl)-1-methylguanidine;hydroiodide
CID 111368106
3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methyl-1-[(1-phenylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111519478
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]-1-methylguanidine
CID 111368017
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methylguanidine;hydroiodide
CID 111368110
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-[(5-ethyl-1,3-thiazol-2-yl)methyl]guanidine;hydroiodide
CID 111534413

Frequently Asked Questions

What is the IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine?
The IUPAC name of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine (CID 111517909) is 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine.
What is the SMILES notation for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine?
The canonical SMILES for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine is CCN/C(=N\CCc1ncc(CC)s1)N(C)Cc1cc(OC)c(OC)cc1C.
What is the InChIKey of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine?
The InChIKey is XWORBXIOTXSIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O2S/c1-7-17-13-24-20(28-17)9-10-23-21(22-8-2)25(4)14-16-12-19(27-6)18(26-5)11-15(16)3/h11-13H,7-10,14H2,1-6H3,(H,22,23).
What are the key properties of 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine?
1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine has a molecular weight of 404.58 g/mol, XLogP of 3.67, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4,5-dimethoxy-2-methylphenyl)methyl]-3-ethyl-2-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-1-methylguanidine is sourced from PubChem (CID 111517909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).