3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

C20H29ClN4O3S — CID 109456044

IUPAC3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESCCOc1c(Cl)cc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1OC
InChIInChI=1S/C20H29ClN4O3S/c1-7-28-18-16(21)8-14(9-17(18)27-6)10-23-20(22-3)25(4)11-15-12-29-19(24-15)13(2)26-5/h8-9,12-13H,7,10-11H2,1-6H3,(H,22,23)
InChIKeyUMFQURAQXAWJIJ-UHFFFAOYSA-N
MW441.00 g/mol
LogP4.12
Rot. Bonds9

About 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine

3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (PubChem CID 109456044) has the molecular formula C20H29ClN4O3S and a molecular weight of 441.00 g/mol. Its IUPAC name is 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
PubChem CID109456044
Molecular FormulaC20H29ClN4O3S
Molecular Weight441.00 g/mol
Exact Mass440.16
IUPAC Name3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
SMILESCCOc1c(Cl)cc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1OC
InChIInChI=1S/C20H29ClN4O3S/c1-7-28-18-16(21)8-14(9-17(18)27-6)10-23-20(22-3)25(4)11-15-12-29-19(24-15)13(2)26-5/h8-9,12-13H,7,10-11H2,1-6H3,(H,22,23)
InChIKeyUMFQURAQXAWJIJ-UHFFFAOYSA-N
XLogP4.12
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.00
LogP ≤ 54.12
H-Bond Donors ≤ 51
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

3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455035
3-[(3-bromo-4-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455025
3-[(2-ethoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454938
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[(2-methoxyphenyl)methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455401
1,2-dimethyl-1-[(2-methyl-1,3-thiazol-4-yl)methyl]-3-[(3,4,5-trimethoxyphenyl)methyl]guanidine;hydroiodide
CID 109420925
3-[2-(2,6-dichlorophenyl)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455008
3-[(3-fluorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109455691
N-[4-[[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]methyl]phenyl]butanamide
CID 109454648
2-[(4-ethoxy-3-methoxyphenyl)methyl]-3-ethyl-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1-methylguanidine;hydroiodide
CID 109455553
3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
3-[[4-[2-(diethylamino)ethoxy]phenyl]methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109457065

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The IUPAC name of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine (CID 109456044) is 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine.
What is the SMILES notation for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The canonical SMILES for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is CCOc1c(Cl)cc(CN/C(=N/C)N(C)Cc2csc(C(C)OC)n2)cc1OC.
What is the InChIKey of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
The InChIKey is UMFQURAQXAWJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN4O3S/c1-7-28-18-16(21)8-14(9-17(18)27-6)10-23-20(22-3)25(4)11-15-12-29-19(24-15)13(2)26-5/h8-9,12-13H,7,10-11H2,1-6H3,(H,22,23).
What are the key properties of 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine?
3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine has a molecular weight of 441.00 g/mol, XLogP of 4.12, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chloro-4-ethoxy-5-methoxyphenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).