1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

C23H29IN4O2 — CID 111249998

About 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111249998) has the molecular formula C23H29IN4O2 and a molecular weight of 520.42 g/mol. Its IUPAC name is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• PubChem CID: 111249998
• Molecular Formula: C23H29IN4O2
• Molecular Weight: 520.42 g/mol
• Exact Mass: 520.13
• IUPAC Name: 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(OC)c1)NCCc1coc(-c2ccc(C)cc2)n1.I
• InChI: InChI=1S/C23H28N4O2.HI/c1-4-24-23(26-15-18-6-5-7-21(14-18)28-3)25-13-12-20-16-29-22(27-20)19-10-8-17(2)9-11-19;/h5-11,14,16H,4,12-13,15H2,1-3H3,(H2,24,25,26);1H
• InChIKey: VBFCVAMSAQUEHO-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.42
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide (CID 111249998) is 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(OC)c1)NCCc1coc(-c2ccc(C)cc2)n1.I.

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

The InChIKey is VBFCVAMSAQUEHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2.HI/c1-4-24-23(26-15-18-6-5-7-21(14-18)28-3)25-13-12-20-16-29-22(27-20)19-10-8-17(2)9-11-19;/h5-11,14,16H,4,12-13,15H2,1-3H3,(H2,24,25,26);1H.

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

1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 520.42 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[2-[2-(4-methylphenyl)-1,3-oxazol-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111249998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).