2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

C24H42IN5O3 — CID 111936364

About 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide

2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111936364) has the molecular formula C24H42IN5O3 and a molecular weight of 575.54 g/mol. Its IUPAC name is 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111936364
• Molecular Formula: C24H42IN5O3
• Molecular Weight: 575.54 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCC(CC)C(CN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1)N1CCOCC1.I
• InChI: InChI=1S/C24H41N5O3.HI/c1-6-20(7-2)22(29-11-13-31-14-12-29)17-27-24(25-3)26-16-19-9-8-10-21(15-19)32-18-23(30)28(4)5;/h8-10,15,20,22H,6-7,11-14,16-18H2,1-5H3,(H2,25,26,27);1H
• InChIKey: JDUXJCDKZOIESH-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.54
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide (CID 111936364) is 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is CCC(CC)C(CN/C(=N\C)NCc1cccc(OCC(=O)N(C)C)c1)N1CCOCC1.I.

What is the InChIKey of 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is JDUXJCDKZOIESH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O3.HI/c1-6-20(7-2)22(29-11-13-31-14-12-29)17-27-24(25-3)26-16-19-9-8-10-21(15-19)32-18-23(30)28(4)5;/h8-10,15,20,22H,6-7,11-14,16-18H2,1-5H3,(H2,25,26,27);1H.

What are the key properties of 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide?

2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 575.54 g/mol, XLogP of 2.57, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[[N-(3-ethyl-2-morpholin-4-ylpentyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111936364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).