3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

C21H33N5OS — CID 109425136

IUPAC3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H33N5OS/c1-6-26(7-2)12-13-27-20-11-9-8-10-18(20)14-23-21(22-4)25(5)15-19-16-28-17(3)24-19/h8-11,16H,6-7,12-15H2,1-5H3,(H,22,23)
InChIKeyXLZCTNHJNMHQJQ-UHFFFAOYSA-N
MW403.60 g/mol
LogP3.38
Rot. Bonds10

About 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine

3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (PubChem CID 109425136) has the molecular formula C21H33N5OS and a molecular weight of 403.60 g/mol. Its IUPAC name is 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.

Molecular Properties

Compound Name3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
PubChem CID109425136
Molecular FormulaC21H33N5OS
Molecular Weight403.60 g/mol
Exact Mass403.24
IUPAC Name3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
SMILESCCN(CC)CCOc1ccccc1CN/C(=N/C)N(C)Cc1csc(C)n1
InChIInChI=1S/C21H33N5OS/c1-6-26(7-2)12-13-27-20-11-9-8-10-18(20)14-23-21(22-4)25(5)15-19-16-28-17(3)24-19/h8-11,16H,6-7,12-15H2,1-5H3,(H,22,23)
InChIKeyXLZCTNHJNMHQJQ-UHFFFAOYSA-N
XLogP3.38
TPSA52.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.60
LogP ≤ 53.38
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

3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109457063
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[[2-(2-propoxyphenoxy)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 109425111
3-[2-(2-ethoxyphenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109424002
3-[(2,3-dimethoxyphenyl)methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109422796
1,2-dimethyl-3-[3-(2-methylphenoxy)propyl]-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423882
3-[4-(diethylamino)butyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine;hydroiodide
CID 109422331
3-[(2-ethoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454938
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
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(2-phenyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109423416
3-[2-(2-chlorophenyl)ethyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 109420852
3-(isoquinolin-1-ylmethyl)-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine
CID 91646285

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The IUPAC name of 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine (CID 109425136) is 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine.
What is the SMILES notation for 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The canonical SMILES for 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is CCN(CC)CCOc1ccccc1CN/C(=N/C)N(C)Cc1csc(C)n1.
What is the InChIKey of 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
The InChIKey is XLZCTNHJNMHQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5OS/c1-6-26(7-2)12-13-27-20-11-9-8-10-18(20)14-23-21(22-4)25(5)15-19-16-28-17(3)24-19/h8-11,16H,6-7,12-15H2,1-5H3,(H,22,23).
What are the key properties of 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine?
3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine has a molecular weight of 403.60 g/mol, XLogP of 3.38, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-(diethylamino)ethoxy]phenyl]methyl]-1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]guanidine is sourced from PubChem (CID 109425136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).