1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine

C17H24N4O2S — CID 75533979

IUPAC1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine
SMILESCOCCN/C(=N\Cc1nccs1)NCCc1ccc(OC)cc1
InChIInChI=1S/C17H24N4O2S/c1-22-11-9-20-17(21-13-16-18-10-12-24-16)19-8-7-14-3-5-15(23-2)6-4-14/h3-6,10,12H,7-9,11,13H2,1-2H3,(H2,19,20,21)
InChIKeyNZHNBPQPGKZOTH-UHFFFAOYSA-N
MW348.47 g/mol
LogP2.08
Rot. Bonds9

About 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine

1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine (PubChem CID 75533979) has the molecular formula C17H24N4O2S and a molecular weight of 348.47 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine
PubChem CID75533979
Molecular FormulaC17H24N4O2S
Molecular Weight348.47 g/mol
Exact Mass348.16
IUPAC Name1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine
SMILESCOCCN/C(=N\Cc1nccs1)NCCc1ccc(OC)cc1
InChIInChI=1S/C17H24N4O2S/c1-22-11-9-20-17(21-13-16-18-10-12-24-16)19-8-7-14-3-5-15(23-2)6-4-14/h3-6,10,12H,7-9,11,13H2,1-2H3,(H2,19,20,21)
InChIKeyNZHNBPQPGKZOTH-UHFFFAOYSA-N
XLogP2.08
TPSA67.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine?
The IUPAC name of 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine (CID 75533979) is 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine?
The canonical SMILES for 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine is COCCN/C(=N\Cc1nccs1)NCCc1ccc(OC)cc1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine?
The InChIKey is NZHNBPQPGKZOTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O2S/c1-22-11-9-20-17(21-13-16-18-10-12-24-16)19-8-7-14-3-5-15(23-2)6-4-14/h3-6,10,12H,7-9,11,13H2,1-2H3,(H2,19,20,21).
What are the key properties of 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine?
1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine has a molecular weight of 348.47 g/mol, XLogP of 2.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]-2-(1,3-thiazol-2-ylmethyl)guanidine is sourced from PubChem (CID 75533979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).