N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide

C30H33N5O4 — CID 68734788

About N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide (PubChem CID 68734788) has the molecular formula C30H33N5O4 and a molecular weight of 527.63 g/mol. Its IUPAC name is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide
• PubChem CID: 68734788
• Molecular Formula: C30H33N5O4
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.25
• IUPAC Name: N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide
• SMILES: Cc1ccc2cc(C(=O)N(CCOc3ccc(C(=O)Nc4ccccc4N)cc3)CN3CCNCC3)oc2c1
• InChI: InChI=1S/C30H33N5O4/c1-21-6-7-23-19-28(39-27(23)18-21)30(37)35(20-34-14-12-32-13-15-34)16-17-38-24-10-8-22(9-11-24)29(36)33-26-5-3-2-4-25(26)31/h2-11,18-19,32H,12-17,20,31H2,1H3,(H,33,36)
• InChIKey: BXXQWPDFJHBKFA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 113.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide?

The IUPAC name of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide (CID 68734788) is N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide.

What is the SMILES notation for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide?

The canonical SMILES for N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide is Cc1ccc2cc(C(=O)N(CCOc3ccc(C(=O)Nc4ccccc4N)cc3)CN3CCNCC3)oc2c1.

What is the InChIKey of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide?

The InChIKey is BXXQWPDFJHBKFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4/c1-21-6-7-23-19-28(39-27(23)18-21)30(37)35(20-34-14-12-32-13-15-34)16-17-38-24-10-8-22(9-11-24)29(36)33-26-5-3-2-4-25(26)31/h2-11,18-19,32H,12-17,20,31H2,1H3,(H,33,36).

What are the key properties of N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide?

N-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide has a molecular weight of 527.63 g/mol, XLogP of 3.96, 9 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]-6-methyl-N-(piperazin-1-ylmethyl)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 68734788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).