2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine

C18H27N5O2S — CID 111964417

IUPAC2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1csc(N(C)C)n1
InChIInChI=1S/C18H27N5O2S/c1-6-19-17(21-11-14-12-26-18(22-14)23(2)3)20-10-13-7-8-15(24-4)16(9-13)25-5/h7-9,12H,6,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyRHQZSLSLMUVGPJ-UHFFFAOYSA-N
MW377.51 g/mol
LogP2.48
Rot. Bonds8

About 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine (PubChem CID 111964417) has the molecular formula C18H27N5O2S and a molecular weight of 377.51 g/mol. Its IUPAC name is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine.

Molecular Properties

Compound Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
PubChem CID111964417
Molecular FormulaC18H27N5O2S
Molecular Weight377.51 g/mol
Exact Mass377.19
IUPAC Name2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
SMILESCCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1csc(N(C)C)n1
InChIInChI=1S/C18H27N5O2S/c1-6-19-17(21-11-14-12-26-18(22-14)23(2)3)20-10-13-7-8-15(24-4)16(9-13)25-5/h7-9,12H,6,10-11H2,1-5H3,(H2,19,20,21)
InChIKeyRHQZSLSLMUVGPJ-UHFFFAOYSA-N
XLogP2.48
TPSA71.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]guanidine;hydroiodide
CID 111600738
2-[(4-bromophenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine
CID 111977858
1-[2-(3,4-dimethoxyphenyl)ethyl]-3-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111964460
2-[(3,4-dimethoxyphenyl)methyl]-1-ethyl-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111201053
1-[(4-bromothiophen-2-yl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111201785
2-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111964268
1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethyl-2-[[4-(piperidin-1-ylmethyl)phenyl]methyl]guanidine
CID 111965305
1-benzyl-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine;hydroiodide
CID 110953555
2-[(3,4-dimethoxyphenyl)methyl]-1-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethylguanidine
CID 111201824
1-[(4-bromophenyl)methyl]-2-[(3,4-dimethoxyphenyl)methyl]-3-ethylguanidine
CID 111749856
4-[[[N'-[(3,4-dimethoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]methyl]-N,N-diethylbenzamide
CID 111200698
1-ethyl-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]-2-[(3,4,5-trimethoxyphenyl)methyl]guanidine
CID 111377459

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine?
The IUPAC name of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine (CID 111964417) is 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine.
What is the SMILES notation for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine?
The canonical SMILES for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine is CCN/C(=N\Cc1ccc(OC)c(OC)c1)NCc1csc(N(C)C)n1.
What is the InChIKey of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine?
The InChIKey is RHQZSLSLMUVGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5O2S/c1-6-19-17(21-11-14-12-26-18(22-14)23(2)3)20-10-13-7-8-15(24-4)16(9-13)25-5/h7-9,12H,6,10-11H2,1-5H3,(H2,19,20,21).
What are the key properties of 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine?
2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine has a molecular weight of 377.51 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dimethoxyphenyl)methyl]-1-[[2-(dimethylamino)-1,3-thiazol-4-yl]methyl]-3-ethylguanidine is sourced from PubChem (CID 111964417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).