2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C22H36IN5O3 — CID 110049195

About 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110049195) has the molecular formula C22H36IN5O3 and a molecular weight of 545.47 g/mol. Its IUPAC name is 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110049195
• Molecular Formula: C22H36IN5O3
• Molecular Weight: 545.47 g/mol
• Exact Mass: 545.19
• IUPAC Name: 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)C1COc2ccccc21.I
• InChI: InChI=1S/C22H35N5O3.HI/c1-17(19-16-30-20-8-5-4-7-18(19)20)25-22(24-15-21(28)26(2)3)23-9-6-10-27-11-13-29-14-12-27;/h4-5,7-8,17,19H,6,9-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: SYPJAEHNKXYZAO-UHFFFAOYSA-N
• XLogP: 1.51
• TPSA: 78.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.47
LogP ≤ 5	1.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110049195) is 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CC(N/C(=N/CC(=O)N(C)C)NCCCN1CCOCC1)C1COc2ccccc21.I.

What is the InChIKey of 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is SYPJAEHNKXYZAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N5O3.HI/c1-17(19-16-30-20-8-5-4-7-18(19)20)25-22(24-15-21(28)26(2)3)23-9-6-10-27-11-13-29-14-12-27;/h4-5,7-8,17,19H,6,9-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 545.47 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-(2,3-dihydro-1-benzofuran-3-yl)ethylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110049195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).