methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

C19H27IN6O3 — CID 111254870

About methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide

methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (PubChem CID 111254870) has the molecular formula C19H27IN6O3 and a molecular weight of 514.37 g/mol. Its IUPAC name is methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

Molecular Properties

• Compound Name: methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
• PubChem CID: 111254870
• Molecular Formula: C19H27IN6O3
• Molecular Weight: 514.37 g/mol
• Exact Mass: 514.12
• IUPAC Name: methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
• SMILES: C/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(C(=O)OC)CC1.I
• InChI: InChI=1S/C19H26N6O3.HI/c1-20-19(25-10-8-14(9-11-25)18(26)28-3)21-12-16-22-17(24-23-16)13-4-6-15(27-2)7-5-13;/h4-7,14H,8-12H2,1-3H3,(H,20,21)(H,22,23,24);1H
• InChIKey: PXXLXPZJGAMQRP-UHFFFAOYSA-N
• XLogP: 2.06
• TPSA: 104.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.37
LogP ≤ 5	2.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The IUPAC name of methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide (CID 111254870) is methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide.

What is the SMILES notation for methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The canonical SMILES for methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is C/N=C(\NCc1nc(-c2ccc(OC)cc2)n[nH]1)N1CCC(C(=O)OC)CC1.I.

What is the InChIKey of methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

The InChIKey is PXXLXPZJGAMQRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N6O3.HI/c1-20-19(25-10-8-14(9-11-25)18(26)28-3)21-12-16-22-17(24-23-16)13-4-6-15(27-2)7-5-13;/h4-7,14H,8-12H2,1-3H3,(H,20,21)(H,22,23,24);1H.

What are the key properties of methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide?

methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide has a molecular weight of 514.37 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[N-[[3-(4-methoxyphenyl)-1H-1,2,4-triazol-5-yl]methyl]-N'-methylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide is sourced from PubChem (CID 111254870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).