N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide

C30H32N4O5 — CID 68734696

About N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide (PubChem CID 68734696) has the molecular formula C30H32N4O5 and a molecular weight of 528.61 g/mol. Its IUPAC name is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
• PubChem CID: 68734696
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3cccc(OCCN4CCCC4)c3o2)cc1
• InChI: InChI=1S/C30H32N4O5/c31-24-7-1-2-8-25(24)33-29(35)21-10-12-23(13-11-21)37-18-14-32-30(36)27-20-22-6-5-9-26(28(22)39-27)38-19-17-34-15-3-4-16-34/h1-2,5-13,20H,3-4,14-19,31H2,(H,32,36)(H,33,35)
• InChIKey: LPHYCOBMGVCUQH-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 119.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.61
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide (CID 68734696) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3cccc(OCCN4CCCC4)c3o2)cc1.

What is the InChIKey of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The InChIKey is LPHYCOBMGVCUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O5/c31-24-7-1-2-8-25(24)33-29(35)21-10-12-23(13-11-21)37-18-14-32-30(36)27-20-22-6-5-9-26(28(22)39-27)38-19-17-34-15-3-4-16-34/h1-2,5-13,20H,3-4,14-19,31H2,(H,32,36)(H,33,35).

What are the key properties of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide has a molecular weight of 528.61 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-7-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68734696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).