3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

C22H30IN5O3 — CID 111633912

About 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide

3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (PubChem CID 111633912) has the molecular formula C22H30IN5O3 and a molecular weight of 539.42 g/mol. Its IUPAC name is 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• PubChem CID: 111633912
• Molecular Formula: C22H30IN5O3
• Molecular Weight: 539.42 g/mol
• Exact Mass: 539.14
• IUPAC Name: 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide
• SMILES: C/N=C(/NCCc1cccc(C(=O)NC)c1)NCC(=O)NCc1ccc(OC)cc1.I
• InChI: InChI=1S/C22H29N5O3.HI/c1-23-21(29)18-6-4-5-16(13-18)11-12-25-22(24-2)27-15-20(28)26-14-17-7-9-19(30-3)10-8-17;/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,29)(H,26,28)(H2,24,25,27);1H
• InChIKey: GKGQQGMLXNEKCJ-UHFFFAOYSA-N
• XLogP: 1.70
• TPSA: 103.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.42
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	4
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 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The IUPAC name of 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide (CID 111633912) is 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide.

What is the SMILES notation for 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The canonical SMILES for 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is C/N=C(/NCCc1cccc(C(=O)NC)c1)NCC(=O)NCc1ccc(OC)cc1.I.

What is the InChIKey of 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

The InChIKey is GKGQQGMLXNEKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5O3.HI/c1-23-21(29)18-6-4-5-16(13-18)11-12-25-22(24-2)27-15-20(28)26-14-17-7-9-19(30-3)10-8-17;/h4-10,13H,11-12,14-15H2,1-3H3,(H,23,29)(H,26,28)(H2,24,25,27);1H.

What are the key properties of 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide?

3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide has a molecular weight of 539.42 g/mol, XLogP of 1.70, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-N'-methylcarbamimidoyl]amino]ethyl]-N-methylbenzamide;hydroiodide is sourced from PubChem (CID 111633912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).