2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide

C29H35ClN4O3 — CID 135426077

About 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide

2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide (PubChem CID 135426077) has the molecular formula C29H35ClN4O3 and a molecular weight of 523.08 g/mol. Its IUPAC name is 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
• PubChem CID: 135426077
• Molecular Formula: C29H35ClN4O3
• Molecular Weight: 523.08 g/mol
• Exact Mass: 522.24
• IUPAC Name: 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide
• SMILES: Cc1cc(C)cc(NC(=O)CN2CCN(CC/N=C/C3=C(O)CC(c4ccc(Cl)cc4)CC3=O)CC2)c1
• InChI: InChI=1S/C29H35ClN4O3/c1-20-13-21(2)15-25(14-20)32-29(37)19-34-11-9-33(10-12-34)8-7-31-18-26-27(35)16-23(17-28(26)36)22-3-5-24(30)6-4-22/h3-6,13-15,18,23,35H,7-12,16-17,19H2,1-2H3,(H,32,37)/b31-18+
• InChIKey: NUOLKFJMZCZJFL-FDAWAROLSA-N
• XLogP: 4.54
• TPSA: 85.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.08
LogP ≤ 5	4.54
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-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide?

The IUPAC name of 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide (CID 135426077) is 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide.

What is the SMILES notation for 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide?

The canonical SMILES for 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide is Cc1cc(C)cc(NC(=O)CN2CCN(CC/N=C/C3=C(O)CC(c4ccc(Cl)cc4)CC3=O)CC2)c1.

What is the InChIKey of 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide?

The InChIKey is NUOLKFJMZCZJFL-FDAWAROLSA-N. The full InChI is InChI=1S/C29H35ClN4O3/c1-20-13-21(2)15-25(14-20)32-29(37)19-34-11-9-33(10-12-34)8-7-31-18-26-27(35)16-23(17-28(26)36)22-3-5-24(30)6-4-22/h3-6,13-15,18,23,35H,7-12,16-17,19H2,1-2H3,(H,32,37)/b31-18+.

What are the key properties of 2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide?

2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide has a molecular weight of 523.08 g/mol, XLogP of 4.54, 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-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]-N-(3,5-dimethylphenyl)acetamide is sourced from PubChem (CID 135426077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).