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

C29H30N4O5 — CID 68734155

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

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 68734155) has the molecular formula C29H30N4O5 and a molecular weight of 514.58 g/mol. Its IUPAC name is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 68734155
• Molecular Formula: C29H30N4O5
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.22
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3cc(CC4CNCCO4)ccc3o2)cc1
• InChI: InChI=1S/C29H30N4O5/c30-24-3-1-2-4-25(24)33-28(34)20-6-8-22(9-7-20)36-14-12-32-29(35)27-17-21-15-19(5-10-26(21)38-27)16-23-18-31-11-13-37-23/h1-10,15,17,23,31H,11-14,16,18,30H2,(H,32,35)(H,33,34)
• InChIKey: LDVLJTIHAMVRMY-UHFFFAOYSA-N
• XLogP: 3.61
• TPSA: 127.85 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	3.61
H-Bond Donors ≤ 5	4
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-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide (CID 68734155) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide is Nc1ccccc1NC(=O)c1ccc(OCCNC(=O)c2cc3cc(CC4CNCCO4)ccc3o2)cc1.

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

The InChIKey is LDVLJTIHAMVRMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4O5/c30-24-3-1-2-4-25(24)33-28(34)20-6-8-22(9-7-20)36-14-12-32-29(35)27-17-21-15-19(5-10-26(21)38-27)16-23-18-31-11-13-37-23/h1-10,15,17,23,31H,11-14,16,18,30H2,(H,32,35)(H,33,34).

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

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 3.61, 9 rotatable bonds, 4 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-(morpholin-2-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68734155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).