N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

C23H31IN4O2 — CID 111950322

About N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide

N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (PubChem CID 111950322) has the molecular formula C23H31IN4O2 and a molecular weight of 522.43 g/mol. Its IUPAC name is N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

Molecular Properties

• Compound Name: N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
• PubChem CID: 111950322
• Molecular Formula: C23H31IN4O2
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.15
• IUPAC Name: N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide
• SMILES: CCCC(=O)Nc1ccc(C/N=C(\NCC)NCC2Cc3ccccc3O2)cc1.I
• InChI: InChI=1S/C23H30N4O2.HI/c1-3-7-22(28)27-19-12-10-17(11-13-19)15-25-23(24-4-2)26-16-20-14-18-8-5-6-9-21(18)29-20;/h5-6,8-13,20H,3-4,7,14-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H
• InChIKey: RXEBCBGGUXRSCX-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 74.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

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-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

The IUPAC name of N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide (CID 111950322) is N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide.

What is the SMILES notation for N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

The canonical SMILES for N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is CCCC(=O)Nc1ccc(C/N=C(\NCC)NCC2Cc3ccccc3O2)cc1.I.

What is the InChIKey of N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

The InChIKey is RXEBCBGGUXRSCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O2.HI/c1-3-7-22(28)27-19-12-10-17(11-13-19)15-25-23(24-4-2)26-16-20-14-18-8-5-6-9-21(18)29-20;/h5-6,8-13,20H,3-4,7,14-16H2,1-2H3,(H,27,28)(H2,24,25,26);1H.

What are the key properties of N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide?

N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 4.10, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[[(2,3-dihydro-1-benzofuran-2-ylmethylamino)-(ethylamino)methylidene]amino]methyl]phenyl]butanamide;hydroiodide is sourced from PubChem (CID 111950322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).