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

C20H29IN4O3 — CID 119160450

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

N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 119160450) has the molecular formula C20H29IN4O3 and a molecular weight of 500.38 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 119160450
• Molecular Formula: C20H29IN4O3
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.13
• IUPAC Name: N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: Cc1c(CN/C(=N\CC(=O)N(C)C)NC2CCOCC2)oc2ccccc12.I
• InChI: InChI=1S/C20H28N4O3.HI/c1-14-16-6-4-5-7-17(16)27-18(14)12-21-20(22-13-19(25)24(2)3)23-15-8-10-26-11-9-15;/h4-7,15H,8-13H2,1-3H3,(H2,21,22,23);1H
• InChIKey: JEJOWSRXCBNMLM-UHFFFAOYSA-N
• XLogP: 2.66
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	2.66
H-Bond Donors ≤ 5	2
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 N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide (CID 119160450) is N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide.

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

The canonical SMILES for N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide is Cc1c(CN/C(=N\CC(=O)N(C)C)NC2CCOCC2)oc2ccccc12.I.

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

The InChIKey is JEJOWSRXCBNMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3.HI/c1-14-16-6-4-5-7-17(16)27-18(14)12-21-20(22-13-19(25)24(2)3)23-15-8-10-26-11-9-15;/h4-7,15H,8-13H2,1-3H3,(H2,21,22,23);1H.

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

N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 500.38 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-2-[[[(3-methyl-1-benzofuran-2-yl)methylamino]-(oxan-4-ylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 119160450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).