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

C27H30Cl2N4O3 — CID 135532666

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

N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide (PubChem CID 135532666) has the molecular formula C27H30Cl2N4O3 and a molecular weight of 529.47 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
• PubChem CID: 135532666
• Molecular Formula: C27H30Cl2N4O3
• Molecular Weight: 529.47 g/mol
• Exact Mass: 528.17
• IUPAC Name: N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide
• SMILES: O=C(CN1CCN(CC/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1)Nc1ccc(Cl)cc1
• InChI: InChI=1S/C27H30Cl2N4O3/c28-21-3-1-19(2-4-21)20-15-25(34)24(26(35)16-20)17-30-9-10-32-11-13-33(14-12-32)18-27(36)31-23-7-5-22(29)6-8-23/h1-8,17,20,34H,9-16,18H2,(H,31,36)/b30-17+
• InChIKey: LIPAIQPRJIIVBE-OCSSWDANSA-N
• XLogP: 4.58
• 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	529.47
LogP ≤ 5	4.58
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 N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide?

The IUPAC name of N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide (CID 135532666) is N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide.

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

The canonical SMILES for N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide is O=C(CN1CCN(CC/N=C/C2=C(O)CC(c3ccc(Cl)cc3)CC2=O)CC1)Nc1ccc(Cl)cc1.

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

The InChIKey is LIPAIQPRJIIVBE-OCSSWDANSA-N. The full InChI is InChI=1S/C27H30Cl2N4O3/c28-21-3-1-19(2-4-21)20-15-25(34)24(26(35)16-20)17-30-9-10-32-11-13-33(14-12-32)18-27(36)31-23-7-5-22(29)6-8-23/h1-8,17,20,34H,9-16,18H2,(H,31,36)/b30-17+.

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

N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide has a molecular weight of 529.47 g/mol, XLogP of 4.58, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-chlorophenyl)-2-[4-[2-[[4-(4-chlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]methylideneamino]ethyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 135532666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).