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

C18H25BrN4O2S — CID 109423730

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1Br)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H25BrN4O2S/c1-6-20-18(23(3)10-14-11-26-12(2)22-14)21-9-13-7-16(24-4)17(25-5)8-15(13)19/h7-8,11H,6,9-10H2,1-5H3,(H,20,21)
InChIKeyMQKSDJOFFWLZFV-UHFFFAOYSA-N
MW441.40 g/mol
LogP3.83
Rot. Bonds7

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

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109423730) has the molecular formula C18H25BrN4O2S and a molecular weight of 441.40 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109423730
Molecular FormulaC18H25BrN4O2S
Molecular Weight441.40 g/mol
Exact Mass440.09
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(OC)c(OC)cc1Br)N(C)Cc1csc(C)n1
InChIInChI=1S/C18H25BrN4O2S/c1-6-20-18(23(3)10-14-11-26-12(2)22-14)21-9-13-7-16(24-4)17(25-5)8-15(13)19/h7-8,11H,6,9-10H2,1-5H3,(H,20,21)
InChIKeyMQKSDJOFFWLZFV-UHFFFAOYSA-N
XLogP3.83
TPSA58.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.40
LogP ≤ 53.83
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'}

Analyze 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-2-[(2-hydroxy-3-methoxyphenyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423157
2-[(4-bromothiophen-2-yl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424794
2-[(4-ethoxy-3,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423237
3-ethyl-1-methyl-2-[(2-methylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424283
2-[2-(3,4-dimethoxyphenyl)-2-methylpropyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424172
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-propylguanidine
CID 109423768
3-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109424397
3-ethyl-1-methyl-2-[(4-methylsulfanylphenyl)methyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422670
3-ethyl-2-(2-methoxy-2-methylpropyl)-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109421104
3-ethyl-2-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424864
3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-2-[(2-prop-2-enoxyphenyl)methyl]guanidine;hydroiodide
CID 109424721
3-ethyl-1-methyl-2-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109423121

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109423730) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN/C(=N\Cc1cc(OC)c(OC)cc1Br)N(C)Cc1csc(C)n1.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is MQKSDJOFFWLZFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25BrN4O2S/c1-6-20-18(23(3)10-14-11-26-12(2)22-14)21-9-13-7-16(24-4)17(25-5)8-15(13)19/h7-8,11H,6,9-10H2,1-5H3,(H,20,21).
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 441.40 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-3-ethyl-1-methyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109423730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).