1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

C19H29IN6O3 — CID 111309423

About 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (PubChem CID 111309423) has the molecular formula C19H29IN6O3 and a molecular weight of 516.38 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111309423
• Molecular Formula: C19H29IN6O3
• Molecular Weight: 516.38 g/mol
• Exact Mass: 516.13
• IUPAC Name: 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1nc(C)no1)NCC(c1ccc(OC)cc1)N1CCOCC1.I
• InChI: InChI=1S/C19H28N6O3.HI/c1-14-23-18(28-24-14)13-22-19(20-2)21-12-17(25-8-10-27-11-9-25)15-4-6-16(26-3)7-5-15;/h4-7,17H,8-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: MFLPKYPKDWWENM-UHFFFAOYSA-N
• XLogP: 1.74
• TPSA: 97.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.38
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide (CID 111309423) is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1nc(C)no1)NCC(c1ccc(OC)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide?

The InChIKey is MFLPKYPKDWWENM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O3.HI/c1-14-23-18(28-24-14)13-22-19(20-2)21-12-17(25-8-10-27-11-9-25)15-4-6-16(26-3)7-5-15;/h4-7,17H,8-13H2,1-3H3,(H2,20,21,22);1H.

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

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide has a molecular weight of 516.38 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111309423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).