methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

C20H33IN4O4 — CID 111310051

About methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide

methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (PubChem CID 111310051) has the molecular formula C20H33IN4O4 and a molecular weight of 520.41 g/mol. Its IUPAC name is methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

Molecular Properties

• Compound Name: methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
• PubChem CID: 111310051
• Molecular Formula: C20H33IN4O4
• Molecular Weight: 520.41 g/mol
• Exact Mass: 520.15
• IUPAC Name: methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide
• SMILES: C/N=C(\NCC(C)C(=O)OC)NCC(c1ccc(OC)cc1)N1CCOCC1.I
• InChI: InChI=1S/C20H32N4O4.HI/c1-15(19(25)27-4)13-22-20(21-2)23-14-18(24-9-11-28-12-10-24)16-5-7-17(26-3)8-6-16;/h5-8,15,18H,9-14H2,1-4H3,(H2,21,22,23);1H
• InChIKey: BKZNVNNOJGGWGM-UHFFFAOYSA-N
• XLogP: 1.66
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.41
LogP ≤ 5	1.66
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 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?

The IUPAC name of methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide (CID 111310051) is methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide.

What is the SMILES notation for methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?

The canonical SMILES for methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is C/N=C(\NCC(C)C(=O)OC)NCC(c1ccc(OC)cc1)N1CCOCC1.I.

What is the InChIKey of methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?

The InChIKey is BKZNVNNOJGGWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O4.HI/c1-15(19(25)27-4)13-22-20(21-2)23-14-18(24-9-11-28-12-10-24)16-5-7-17(26-3)8-6-16;/h5-8,15,18H,9-14H2,1-4H3,(H2,21,22,23);1H.

What are the key properties of methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide?

methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide has a molecular weight of 520.41 g/mol, XLogP of 1.66, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[[N-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-2-methylpropanoate;hydroiodide is sourced from PubChem (CID 111310051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).