2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium

C30H34N5O4+ — CID 87554620

About 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium

2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium (PubChem CID 87554620) has the molecular formula C30H34N5O4+ and a molecular weight of 528.63 g/mol. Its IUPAC name is 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium.

Molecular Properties

• Compound Name: 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium
• PubChem CID: 87554620
• Molecular Formula: C30H34N5O4+
• Molecular Weight: 528.63 g/mol
• Exact Mass: 528.26
• IUPAC Name: 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium
• SMILES: CN1CCN(C[N+](C=O)(CCOc2ccc(C(=O)Nc3ccccc3N)cc2)c2cc3ccccc3o2)CC1
• InChI: InChI=1S/C30H33N5O4/c1-33-14-16-34(17-15-33)21-35(22-36,29-20-24-6-2-5-9-28(24)39-29)18-19-38-25-12-10-23(11-13-25)30(37)32-27-8-4-3-7-26(27)31/h2-13,20,22H,14-19,21,31H2,1H3/p+1
• InChIKey: SRIHMFUMMDHTGW-UHFFFAOYSA-O
• XLogP: 4.01
• TPSA: 101.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.63
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium?

The IUPAC name of 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium (CID 87554620) is 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium.

What is the SMILES notation for 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium?

The canonical SMILES for 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium is CN1CCN(C[N+](C=O)(CCOc2ccc(C(=O)Nc3ccccc3N)cc2)c2cc3ccccc3o2)CC1.

What is the InChIKey of 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium?

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

What are the key properties of 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium?

2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium has a molecular weight of 528.63 g/mol, XLogP of 4.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethyl-(1-benzofuran-2-yl)-formyl-[(4-methylpiperazin-1-yl)methyl]azanium is sourced from PubChem (CID 87554620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).