1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine

C22H28N4O3S — CID 110926849

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

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (PubChem CID 110926849) has the molecular formula C22H28N4O3S and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
• PubChem CID: 110926849
• Molecular Formula: C22H28N4O3S
• Molecular Weight: 428.56 g/mol
• Exact Mass: 428.19
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1coc(-c2cccs2)n1
• InChI: InChI=1S/C22H28N4O3S/c1-3-28-12-5-11-23-22(24-14-17-7-9-19(27-2)10-8-17)25-15-18-16-29-21(26-18)20-6-4-13-30-20/h4,6-10,13,16H,3,5,11-12,14-15H2,1-2H3,(H2,23,24,25)
• InChIKey: VDBLZWDUFMBCEZ-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.56
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine?

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine (CID 110926849) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine.

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

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1coc(-c2cccs2)n1.

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

The InChIKey is VDBLZWDUFMBCEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3S/c1-3-28-12-5-11-23-22(24-14-17-7-9-19(27-2)10-8-17)25-15-18-16-29-21(26-18)20-6-4-13-30-20/h4,6-10,13,16H,3,5,11-12,14-15H2,1-2H3,(H2,23,24,25).

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

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine has a molecular weight of 428.56 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(2-thiophen-2-yl-1,3-oxazol-4-yl)methyl]guanidine is sourced from PubChem (CID 110926849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).