N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide

C32H29N3O5 — CID 68734084

About N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide

N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide (PubChem CID 68734084) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide
• PubChem CID: 68734084
• Molecular Formula: C32H29N3O5
• Molecular Weight: 535.60 g/mol
• Exact Mass: 535.21
• IUPAC Name: N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCCN(Cc2ccccc2O)C(=O)c2cc3ccccc3o2)cc1
• InChI: InChI=1S/C32H29N3O5/c33-26-10-3-4-11-27(26)34-31(37)22-14-16-25(17-15-22)39-19-7-18-35(21-24-9-1-5-12-28(24)36)32(38)30-20-23-8-2-6-13-29(23)40-30/h1-6,8-17,20,36H,7,18-19,21,33H2,(H,34,37)
• InChIKey: PQDCPZNUQNCGIZ-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 118.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.60
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide?

The IUPAC name of N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide (CID 68734084) is N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(OCCCN(Cc2ccccc2O)C(=O)c2cc3ccccc3o2)cc1.

What is the InChIKey of N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide?

The InChIKey is PQDCPZNUQNCGIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5/c33-26-10-3-4-11-27(26)34-31(37)22-14-16-25(17-15-22)39-19-7-18-35(21-24-9-1-5-12-28(24)36)32(38)30-20-23-8-2-6-13-29(23)40-30/h1-6,8-17,20,36H,7,18-19,21,33H2,(H,34,37).

What are the key properties of N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide?

N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide has a molecular weight of 535.60 g/mol, XLogP of 6.08, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-[(2-aminophenyl)carbamoyl]phenoxy]propyl]-N-[(2-hydroxyphenyl)methyl]-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68734084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).