3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

C22H38IN5O4 — CID 111312829

About 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide

3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (PubChem CID 111312829) has the molecular formula C22H38IN5O4 and a molecular weight of 563.48 g/mol. Its IUPAC name is 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

Molecular Properties

• Compound Name: 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
• PubChem CID: 111312829
• Molecular Formula: C22H38IN5O4
• Molecular Weight: 563.48 g/mol
• Exact Mass: 563.20
• IUPAC Name: 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide
• SMILES: CCCNC(=O)CCN/C(=N\C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I
• InChI: InChI=1S/C22H37N5O4.HI/c1-5-9-24-21(28)8-10-25-22(23-2)26-16-18(27-11-13-31-14-12-27)17-6-7-19(29-3)20(15-17)30-4;/h6-7,15,18H,5,8-14,16H2,1-4H3,(H,24,28)(H2,23,25,26);1H
• InChIKey: JKUGYAFNMRSNMJ-UHFFFAOYSA-N
• XLogP: 1.78
• TPSA: 96.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.48
LogP ≤ 5	1.78
H-Bond Donors ≤ 5	3
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 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?

The IUPAC name of 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide (CID 111312829) is 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide.

What is the SMILES notation for 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?

The canonical SMILES for 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is CCCNC(=O)CCN/C(=N\C)NCC(c1ccc(OC)c(OC)c1)N1CCOCC1.I.

What is the InChIKey of 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?

The InChIKey is JKUGYAFNMRSNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5O4.HI/c1-5-9-24-21(28)8-10-25-22(23-2)26-16-18(27-11-13-31-14-12-27)17-6-7-19(29-3)20(15-17)30-4;/h6-7,15,18H,5,8-14,16H2,1-4H3,(H,24,28)(H2,23,25,26);1H.

What are the key properties of 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide?

3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide has a molecular weight of 563.48 g/mol, XLogP of 1.78, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]-N-propylpropanamide;hydroiodide is sourced from PubChem (CID 111312829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).