1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

C19H28N4O2S — CID 111465363

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (PubChem CID 111465363) has the molecular formula C19H28N4O2S and a molecular weight of 376.53 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
• PubChem CID: 111465363
• Molecular Formula: C19H28N4O2S
• Molecular Weight: 376.53 g/mol
• Exact Mass: 376.19
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ncc(C)s1
• InChI: InChI=1S/C19H28N4O2S/c1-4-25-11-5-10-20-19(23-14-18-21-12-15(2)26-18)22-13-16-6-8-17(24-3)9-7-16/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H2,20,22,23)
• InChIKey: KSTRYATWTMDWRJ-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.53
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine (CID 111465363) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine.

What is the SMILES notation for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ncc(C)s1.

What is the InChIKey of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?

The InChIKey is KSTRYATWTMDWRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O2S/c1-4-25-11-5-10-20-19(23-14-18-21-12-15(2)26-18)22-13-16-6-8-17(24-3)9-7-16/h6-9,12H,4-5,10-11,13-14H2,1-3H3,(H2,20,22,23).

What are the key properties of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine?

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine has a molecular weight of 376.53 g/mol, XLogP of 3.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-methyl-1,3-thiazol-2-yl)methyl]guanidine is sourced from PubChem (CID 111465363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).