N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide

C28H24N6O4 — CID 68736080

About N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 68736080) has the molecular formula C28H24N6O4 and a molecular weight of 508.54 g/mol. Its IUPAC name is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 68736080
• Molecular Formula: C28H24N6O4
• Molecular Weight: 508.54 g/mol
• Exact Mass: 508.19
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3c(Cc4ccnnn4)cccc3o2)cc1
• InChI: InChI=1S/C28H24N6O4/c29-23-5-1-2-6-24(23)32-27(35)18-8-10-21(11-9-18)37-15-14-30-28(36)26-17-22-19(4-3-7-25(22)38-26)16-20-12-13-31-34-33-20/h1-13,17H,14-16,29H2,(H,30,36)(H,32,35)
• InChIKey: AHQKVVNYMGHXGI-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 145.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.54
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide (CID 68736080) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3c(Cc4ccnnn4)cccc3o2)cc1.

What is the InChIKey of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is AHQKVVNYMGHXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N6O4/c29-23-5-1-2-6-24(23)32-27(35)18-8-10-21(11-9-18)37-15-14-30-28(36)26-17-22-19(4-3-7-25(22)38-26)16-20-12-13-31-34-33-20/h1-13,17H,14-16,29H2,(H,30,36)(H,32,35).

What are the key properties of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide?

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 508.54 g/mol, XLogP of 3.85, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-4-(triazin-4-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68736080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).