4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide

C27H32BrN3O4 — CID 18363844

About 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide

4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide (PubChem CID 18363844) has the molecular formula C27H32BrN3O4 and a molecular weight of 542.47 g/mol. Its IUPAC name is 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide.

Molecular Properties

• Compound Name: 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide
• PubChem CID: 18363844
• Molecular Formula: C27H32BrN3O4
• Molecular Weight: 542.47 g/mol
• Exact Mass: 541.16
• IUPAC Name: 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide
• SMILES: CC(C)=C1Oc2cccc(OCCNCCN3CCC(NC(=O)c4ccc(Br)cc4)CC3)c2C1=O
• InChI: InChI=1S/C27H32BrN3O4/c1-18(2)26-25(32)24-22(4-3-5-23(24)35-26)34-17-13-29-12-16-31-14-10-21(11-15-31)30-27(33)19-6-8-20(28)9-7-19/h3-9,21,29H,10-17H2,1-2H3,(H,30,33)
• InChIKey: WHCISYCYXGOSEY-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.47
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide?

The IUPAC name of 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide (CID 18363844) is 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide.

What is the SMILES notation for 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide?

The canonical SMILES for 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide is CC(C)=C1Oc2cccc(OCCNCCN3CCC(NC(=O)c4ccc(Br)cc4)CC3)c2C1=O.

What is the InChIKey of 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide?

The InChIKey is WHCISYCYXGOSEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32BrN3O4/c1-18(2)26-25(32)24-22(4-3-5-23(24)35-26)34-17-13-29-12-16-31-14-10-21(11-15-31)30-27(33)19-6-8-20(28)9-7-19/h3-9,21,29H,10-17H2,1-2H3,(H,30,33).

What are the key properties of 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide?

4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide has a molecular weight of 542.47 g/mol, XLogP of 4.18, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-[2-[2-[(3-oxo-2-propan-2-ylidene-1-benzofuran-4-yl)oxy]ethylamino]ethyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 18363844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).