4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide

C₂₇H₂₇Cl₂N₃O₃ — CID 17256499

About 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide

4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide (PubChem CID 17256499) has the molecular formula C₂₇H₂₇Cl₂N₃O₃ and a molecular weight of 512.44 g/mol. Its IUPAC name is 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide.

Molecular Properties

• Compound Name: 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
• PubChem CID: 17256499
• Molecular Formula: C₂₇H₂₇Cl₂N₃O₃
• Molecular Weight: 512.44 g/mol
• Exact Mass: 511.14
• IUPAC Name: 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide
• SMILES: O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1
• InChI: InChI=1S/C27H27Cl2N3O3/c28-20-12-13-25(23(29)19-20)35-18-6-11-26(33)30-24-10-5-4-9-22(24)27(34)32-16-14-31(15-17-32)21-7-2-1-3-8-21/h1-5,7-10,12-13,19H,6,11,14-18H2,(H,30,33)
• InChIKey: JRQNLVDGZUGZSM-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 61.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.44
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide?

The IUPAC name of 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide (CID 17256499) is 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide.

What is the SMILES notation for 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide?

The canonical SMILES for 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide is O=C(CCCOc1ccc(Cl)cc1Cl)Nc1ccccc1C(=O)N1CCN(c2ccccc2)CC1.

What is the InChIKey of 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide?

The InChIKey is JRQNLVDGZUGZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27Cl2N3O3/c28-20-12-13-25(23(29)19-20)35-18-6-11-26(33)30-24-10-5-4-9-22(24)27(34)32-16-14-31(15-17-32)21-7-2-1-3-8-21/h1-5,7-10,12-13,19H,6,11,14-18H2,(H,30,33).

What are the key properties of 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide?

4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide has a molecular weight of 512.44 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,4-dichlorophenoxy)-N-[2-(4-phenylpiperazine-1-carbonyl)phenyl]butanamide is sourced from PubChem (CID 17256499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 17256499 — identifiers, structure, computed properties (public domain)

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