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

C24H29IN4O2 — CID 111552926

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

1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111552926) has the molecular formula C24H29IN4O2 and a molecular weight of 532.43 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111552926
• Molecular Formula: C24H29IN4O2
• Molecular Weight: 532.43 g/mol
• Exact Mass: 532.13
• IUPAC Name: 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC1(c2ccccc2OC)CC1.I
• InChI: InChI=1S/C24H28N4O2.HI/c1-3-25-23(26-15-19-16-30-22(28-19)18-9-5-4-6-10-18)27-17-24(13-14-24)20-11-7-8-12-21(20)29-2;/h4-12,16H,3,13-15,17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: MOEKIHWITWVJOH-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 71.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.43
LogP ≤ 5	4.76
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-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide (CID 111552926) is 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1coc(-c2ccccc2)n1)NCC1(c2ccccc2OC)CC1.I.

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

The InChIKey is MOEKIHWITWVJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N4O2.HI/c1-3-25-23(26-15-19-16-30-22(28-19)18-9-5-4-6-10-18)27-17-24(13-14-24)20-11-7-8-12-21(20)29-2;/h4-12,16H,3,13-15,17H2,1-2H3,(H2,25,26,27);1H.

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

1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 532.43 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]-2-[(2-phenyl-1,3-oxazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111552926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).