1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine

C21H32N4O3S — CID 109456052

IUPAC1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCCOCc1ccc(OC)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C21H32N4O3S/c1-16(26-4)20-24-18(15-29-20)13-25(3)21(22-2)23-11-6-12-28-14-17-7-9-19(27-5)10-8-17/h7-10,15-16H,6,11-14H2,1-5H3,(H,22,23)
InChIKeyURJFAUOPMUDVDE-UHFFFAOYSA-N
MW420.58 g/mol
LogP3.47
Rot. Bonds11

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine (PubChem CID 109456052) has the molecular formula C21H32N4O3S and a molecular weight of 420.58 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine
PubChem CID109456052
Molecular FormulaC21H32N4O3S
Molecular Weight420.58 g/mol
Exact Mass420.22
IUPAC Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCCOCc1ccc(OC)cc1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C21H32N4O3S/c1-16(26-4)20-24-18(15-29-20)13-25(3)21(22-2)23-11-6-12-28-14-17-7-9-19(27-5)10-8-17/h7-10,15-16H,6,11-14H2,1-5H3,(H,22,23)
InChIKeyURJFAUOPMUDVDE-UHFFFAOYSA-N
XLogP3.47
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.58
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-(3-ethoxypropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455400
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
3-[3-(4-fluorophenoxy)propyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456765
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
CID 109455442
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 109454637
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(4-propan-2-ylphenoxy)ethyl]guanidine;hydroiodide
CID 109456099
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[3-(4-propan-2-ylphenyl)propyl]guanidine;hydroiodide
CID 109456959
3-[2-(4-fluorophenyl)ethyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109454626
3-(4,4-dimethylpentyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456671
3-(3-cyclohexylpropyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109456095
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 109455398
3-(4-cycloheptyloxybutyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109456004

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine (CID 109456052) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine is C/N=C(/NCCCOCc1ccc(OC)cc1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine?
The InChIKey is URJFAUOPMUDVDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3S/c1-16(26-4)20-24-18(15-29-20)13-25(3)21(22-2)23-11-6-12-28-14-17-7-9-19(27-5)10-8-17/h7-10,15-16H,6,11-14H2,1-5H3,(H,22,23).
What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine?
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine has a molecular weight of 420.58 g/mol, XLogP of 3.47, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109456052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).