1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide

C24H31IN4O3 — CID 110925788

About 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide (PubChem CID 110925788) has the molecular formula C24H31IN4O3 and a molecular weight of 550.44 g/mol. Its IUPAC name is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide
• PubChem CID: 110925788
• Molecular Formula: C24H31IN4O3
• Molecular Weight: 550.44 g/mol
• Exact Mass: 550.14
• IUPAC Name: 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide
• SMILES: CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ncc(-c2ccccc2)o1.I
• InChI: InChI=1S/C24H30N4O3.HI/c1-3-30-15-7-14-25-24(27-16-19-10-12-21(29-2)13-11-19)28-18-23-26-17-22(31-23)20-8-5-4-6-9-20;/h4-6,8-13,17H,3,7,14-16,18H2,1-2H3,(H2,25,27,28);1H
• InChIKey: YZZDVFBNDVKOTR-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.44
LogP ≤ 5	4.63
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide (CID 110925788) is 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide is CCOCCCN/C(=N\Cc1ccc(OC)cc1)NCc1ncc(-c2ccccc2)o1.I.

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

The InChIKey is YZZDVFBNDVKOTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3.HI/c1-3-30-15-7-14-25-24(27-16-19-10-12-21(29-2)13-11-19)28-18-23-26-17-22(31-23)20-8-5-4-6-9-20;/h4-6,8-13,17H,3,7,14-16,18H2,1-2H3,(H2,25,27,28);1H.

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

1-(3-ethoxypropyl)-2-[(4-methoxyphenyl)methyl]-3-[(5-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide has a molecular weight of 550.44 g/mol, XLogP of 4.63, 11 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-phenyl-1,3-oxazol-2-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 110925788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).