N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide

C30H32N4O5 — CID 68733651

About N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide (PubChem CID 68733651) 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]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
• PubChem CID: 68733651
• Molecular Formula: C30H32N4O5
• Molecular Weight: 528.61 g/mol
• Exact Mass: 528.24
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3cc(OCCN4CCCC4)ccc3o2)cc1
• InChI: InChI=1S/C30H32N4O5/c31-25-5-1-2-6-26(25)33-29(35)21-7-9-23(10-8-21)37-17-13-32-30(36)28-20-22-19-24(11-12-27(22)39-28)38-18-16-34-14-3-4-15-34/h1-2,5-12,19-20H,3-4,13-18,31H2,(H,32,36)(H,33,35)
• InChIKey: KHPQBHCUVRANRS-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]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide (CID 68733651) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3cc(OCCN4CCCC4)ccc3o2)cc1.

What is the InChIKey of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

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

What are the key properties of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide?

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(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]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68733651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).