2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide

C28H33BrN4O3 — CID 146459486

About 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide

2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 146459486) has the molecular formula C28H33BrN4O3 and a molecular weight of 553.50 g/mol. Its IUPAC name is 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
• PubChem CID: 146459486
• Molecular Formula: C28H33BrN4O3
• Molecular Weight: 553.50 g/mol
• Exact Mass: 552.17
• IUPAC Name: 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide
• SMILES: Cc1ccc(NC(=O)CN2CCN(CC/N=C/C3=C(O)CC(c4ccccc4Br)CC3=O)CC2)cc1
• InChI: InChI=1S/C28H33BrN4O3/c1-20-6-8-22(9-7-20)31-28(36)19-33-14-12-32(13-15-33)11-10-30-18-24-26(34)16-21(17-27(24)35)23-4-2-3-5-25(23)29/h2-9,18,21,34H,10-17,19H2,1H3,(H,31,36)/b30-18+
• InChIKey: QAGDHZGPFULDSJ-UXHLAJHPSA-N
• XLogP: 4.34
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.50
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide (CID 146459486) is 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CN2CCN(CC/N=C/C3=C(O)CC(c4ccccc4Br)CC3=O)CC2)cc1.

What is the InChIKey of 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?

The InChIKey is QAGDHZGPFULDSJ-UXHLAJHPSA-N. The full InChI is InChI=1S/C28H33BrN4O3/c1-20-6-8-22(9-7-20)31-28(36)19-33-14-12-32(13-15-33)11-10-30-18-24-26(34)16-21(17-27(24)35)23-4-2-3-5-25(23)29/h2-9,18,21,34H,10-17,19H2,1H3,(H,31,36)/b30-18+.

What are the key properties of 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide?

2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 553.50 g/mol, XLogP of 4.34, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[4-(2-bromophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 146459486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).