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

C19H30IN7O2 — CID 111708146

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

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111708146) has the molecular formula C19H30IN7O2 and a molecular weight of 515.40 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111708146
• Molecular Formula: C19H30IN7O2
• Molecular Weight: 515.40 g/mol
• Exact Mass: 515.15
• IUPAC Name: 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncnn1C)NCC(c1ccc(OC)cc1)N1CCOCC1.I
• InChI: InChI=1S/C19H29N7O2.HI/c1-20-19(22-13-18-23-14-24-25(18)2)21-12-17(26-8-10-28-11-9-26)15-4-6-16(27-3)7-5-15;/h4-7,14,17H,8-13H2,1-3H3,(H2,20,21,22);1H
• InChIKey: FUEYGRZGVRPDRY-UHFFFAOYSA-N
• XLogP: 1.18
• TPSA: 88.83 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	515.40
LogP ≤ 5	1.18
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-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111708146) is 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncnn1C)NCC(c1ccc(OC)cc1)N1CCOCC1.I.

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

The InChIKey is FUEYGRZGVRPDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7O2.HI/c1-20-19(22-13-18-23-14-24-25(18)2)21-12-17(26-8-10-28-11-9-26)15-4-6-16(27-3)7-5-15;/h4-7,14,17H,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-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 515.40 g/mol, XLogP of 1.18, 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-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111708146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).