[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone

C26H27Cl2N3O3 — CID 11488924

About [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone

[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone (PubChem CID 11488924) has the molecular formula C26H27Cl2N3O3 and a molecular weight of 500.43 g/mol. Its IUPAC name is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone
• PubChem CID: 11488924
• Molecular Formula: C26H27Cl2N3O3
• Molecular Weight: 500.43 g/mol
• Exact Mass: 499.14
• IUPAC Name: [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone
• SMILES: Cc1ccc(C(=O)N2CCN(Cc3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C26H27Cl2N3O3/c1-19-2-3-22(16-25(19)34-15-8-21-4-5-23(27)17-24(21)28)26(32)30-13-11-29(12-14-30)18-20-6-9-31(33)10-7-20/h2-7,9-10,16-17H,8,11-15,18H2,1H3
• InChIKey: LNTOCGWTOIGILZ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 59.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.43
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone?

The IUPAC name of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone (CID 11488924) is [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone.

What is the SMILES notation for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone?

The canonical SMILES for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(Cc3cc[n+]([O-])cc3)CC2)cc1OCCc1ccc(Cl)cc1Cl.

What is the InChIKey of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone?

The InChIKey is LNTOCGWTOIGILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N3O3/c1-19-2-3-22(16-25(19)34-15-8-21-4-5-23(27)17-24(21)28)26(32)30-13-11-29(12-14-30)18-20-6-9-31(33)10-7-20/h2-7,9-10,16-17H,8,11-15,18H2,1H3.

What are the key properties of [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone?

[3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone has a molecular weight of 500.43 g/mol, XLogP of 4.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-(2,4-dichlorophenyl)ethoxy]-4-methylphenyl]-[4-[(1-oxidopyridin-1-ium-4-yl)methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 11488924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).