1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine

C19H28N4O3S — CID 109455442

IUPAC1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCOc1cccc(OC)c1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H28N4O3S/c1-14(24-4)18-22-15(13-27-18)12-23(3)19(20-2)21-9-10-26-17-8-6-7-16(11-17)25-5/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,20,21)
InChIKeyRCSOFRUGPMMMTE-UHFFFAOYSA-N
MW392.53 g/mol
LogP2.95
Rot. Bonds9

About 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine (PubChem CID 109455442) has the molecular formula C19H28N4O3S and a molecular weight of 392.53 g/mol. Its IUPAC name is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine.

Molecular Properties

Compound Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
PubChem CID109455442
Molecular FormulaC19H28N4O3S
Molecular Weight392.53 g/mol
Exact Mass392.19
IUPAC Name1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine
SMILESC/N=C(/NCCOc1cccc(OC)c1)N(C)Cc1csc(C(C)OC)n1
InChIInChI=1S/C19H28N4O3S/c1-14(24-4)18-22-15(13-27-18)12-23(3)19(20-2)21-9-10-26-17-8-6-7-16(11-17)25-5/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,20,21)
InChIKeyRCSOFRUGPMMMTE-UHFFFAOYSA-N
XLogP2.95
TPSA68.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.53
LogP ≤ 52.95
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

1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[2-(3-methylphenoxy)ethyl]guanidine
CID 109455398
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
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-(3-methoxypropyl)-1,2-dimethylguanidine
CID 109456082
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[3-[(4-methoxyphenyl)methoxy]propyl]-1,2-dimethylguanidine
CID 109456052
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]-1,2-dimethyl-3-[2-(2-methylphenyl)ethyl]guanidine
CID 109454492
3-[(3-chlorophenyl)methyl]-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine
CID 109455036
3-(2-ethylsulfonylethyl)-1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethylguanidine;hydroiodide
CID 109454597
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-1,2-dimethyl-3-[[2-(phenoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 109454583
N-[2-[[N-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-N,N'-dimethylcarbamimidoyl]amino]ethyl]benzamide
CID 109455424

Frequently Asked Questions

What is the IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine?
The IUPAC name of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine (CID 109455442) is 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine.
What is the SMILES notation for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine?
The canonical SMILES for 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine is C/N=C(/NCCOc1cccc(OC)c1)N(C)Cc1csc(C(C)OC)n1.
What is the InChIKey of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine?
The InChIKey is RCSOFRUGPMMMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O3S/c1-14(24-4)18-22-15(13-27-18)12-23(3)19(20-2)21-9-10-26-17-8-6-7-16(11-17)25-5/h6-8,11,13-14H,9-10,12H2,1-5H3,(H,20,21).
What are the key properties of 1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine?
1-[[2-(1-methoxyethyl)-1,3-thiazol-4-yl]methyl]-3-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine has a molecular weight of 392.53 g/mol, XLogP of 2.95, 9 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-[2-(3-methoxyphenoxy)ethyl]-1,2-dimethylguanidine is sourced from PubChem (CID 109455442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).