N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide

C22H34IN5O3 — CID 111603896

About N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide

N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111603896) has the molecular formula C22H34IN5O3 and a molecular weight of 543.45 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111603896
• Molecular Formula: C22H34IN5O3
• Molecular Weight: 543.45 g/mol
• Exact Mass: 543.17
• IUPAC Name: N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: Cc1c(CN/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)oc2ccccc12.I
• InChI: InChI=1S/C22H33N5O3.HI/c1-17-18-7-4-5-8-19(18)30-20(17)15-24-22(25-16-21(28)26(2)3)23-9-6-10-27-11-13-29-14-12-27;/h4-5,7-8H,6,9-16H2,1-3H3,(H2,23,24,25);1H
• InChIKey: KHRXJVWFGSMSTD-UHFFFAOYSA-N
• XLogP: 2.20
• TPSA: 82.34 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	543.45
LogP ≤ 5	2.20
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 N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide (CID 111603896) is N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide is Cc1c(CN/C(=N/CC(=O)N(C)C)NCCCN2CCOCC2)oc2ccccc12.I.

What is the InChIKey of N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is KHRXJVWFGSMSTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N5O3.HI/c1-17-18-7-4-5-8-19(18)30-20(17)15-24-22(25-16-21(28)26(2)3)23-9-6-10-27-11-13-29-14-12-27;/h4-5,7-8H,6,9-16H2,1-3H3,(H2,23,24,25);1H.

What are the key properties of N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide?

N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 543.45 g/mol, XLogP of 2.20, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(3-morpholin-4-ylpropylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111603896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).