N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide

C26H26Cl3N3O2 — CID 4571381

About N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide (PubChem CID 4571381) has the molecular formula C26H26Cl3N3O2 and a molecular weight of 518.87 g/mol. Its IUPAC name is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
• PubChem CID: 4571381
• Molecular Formula: C26H26Cl3N3O2
• Molecular Weight: 518.87 g/mol
• Exact Mass: 517.11
• IUPAC Name: N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide
• SMILES: Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1
• InChI: InChI=1S/C26H26Cl3N3O2/c1-18-14-20(27)6-9-25(18)34-17-26(33)30-21-7-8-24(23(29)15-21)32-12-10-31(11-13-32)16-19-4-2-3-5-22(19)28/h2-9,14-15H,10-13,16-17H2,1H3,(H,30,33)
• InChIKey: SDFYGSAMJXNQFR-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 44.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.87
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The IUPAC name of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide (CID 4571381) is N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide.

What is the SMILES notation for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The canonical SMILES for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide is Cc1cc(Cl)ccc1OCC(=O)Nc1ccc(N2CCN(Cc3ccccc3Cl)CC2)c(Cl)c1.

What is the InChIKey of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide?

The InChIKey is SDFYGSAMJXNQFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl3N3O2/c1-18-14-20(27)6-9-25(18)34-17-26(33)30-21-7-8-24(23(29)15-21)32-12-10-31(11-13-32)16-19-4-2-3-5-22(19)28/h2-9,14-15H,10-13,16-17H2,1H3,(H,30,33).

What are the key properties of N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide?

N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide has a molecular weight of 518.87 g/mol, XLogP of 6.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]phenyl]-2-(4-chloro-2-methylphenoxy)acetamide is sourced from PubChem (CID 4571381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).