3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide

C22H25N3O5 — CID 167213495

About 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide

3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide (PubChem CID 167213495) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide
• PubChem CID: 167213495
• Molecular Formula: C22H25N3O5
• Molecular Weight: 411.46 g/mol
• Exact Mass: 411.18
• IUPAC Name: 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide
• SMILES: CN(C)Cc1c(C(=O)NCCOC2=CCC=C(C(=O)NO)C=C2)oc2ccccc12
• InChI: InChI=1S/C22H25N3O5/c1-25(2)14-18-17-8-3-4-9-19(17)30-20(18)22(27)23-12-13-29-16-7-5-6-15(10-11-16)21(26)24-28/h3-4,6-11,28H,5,12-14H2,1-2H3,(H,23,27)(H,24,26)
• InChIKey: VXIPGVVDKOIUAU-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 104.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.46
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide?

The IUPAC name of 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide (CID 167213495) is 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide is CN(C)Cc1c(C(=O)NCCOC2=CCC=C(C(=O)NO)C=C2)oc2ccccc12.

What is the InChIKey of 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide?

The InChIKey is VXIPGVVDKOIUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-25(2)14-18-17-8-3-4-9-19(17)30-20(18)22(27)23-12-13-29-16-7-5-6-15(10-11-16)21(26)24-28/h3-4,6-11,28H,5,12-14H2,1-2H3,(H,23,27)(H,24,26).

What are the key properties of 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide?

3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide has a molecular weight of 411.46 g/mol, XLogP of 2.52, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(dimethylamino)methyl]-N-[2-[5-(hydroxycarbamoyl)cyclohepta-1,4,6-trien-1-yl]oxyethyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 167213495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).