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

C29H31N3O5 — CID 140557054

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

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide (PubChem CID 140557054) has the molecular formula C29H31N3O5 and a molecular weight of 501.58 g/mol. Its IUPAC name is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 140557054
• Molecular Formula: C29H31N3O5
• Molecular Weight: 501.58 g/mol
• Exact Mass: 501.23
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide
• SMILES: CCCOCCc1ccc2oc(C(=O)NCCOc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1
• InChI: InChI=1S/C29H31N3O5/c1-2-15-35-16-13-20-7-12-26-22(18-20)19-27(37-26)29(34)31-14-17-36-23-10-8-21(9-11-23)28(33)32-25-6-4-3-5-24(25)30/h3-12,18-19H,2,13-17,30H2,1H3,(H,31,34)(H,32,33)
• InChIKey: STIRTPOFFODYOD-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 115.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-propoxyethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide (CID 140557054) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide.

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

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide is CCCOCCc1ccc2oc(C(=O)NCCOc3ccc(C(=O)Nc4ccccc4N)cc3)cc2c1.

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

The InChIKey is STIRTPOFFODYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O5/c1-2-15-35-16-13-20-7-12-26-22(18-20)19-27(37-26)29(34)31-14-17-36-23-10-8-21(9-11-23)28(33)32-25-6-4-3-5-24(25)30/h3-12,18-19H,2,13-17,30H2,1H3,(H,31,34)(H,32,33).

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

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide has a molecular weight of 501.58 g/mol, XLogP of 5.05, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-5-(2-propoxyethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 140557054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).