2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

C20H21Br2ClN4O2 — CID 135635803

About 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (PubChem CID 135635803) has the molecular formula C20H21Br2ClN4O2 and a molecular weight of 544.68 g/mol. Its IUPAC name is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• PubChem CID: 135635803
• Molecular Formula: C20H21Br2ClN4O2
• Molecular Weight: 544.68 g/mol
• Exact Mass: 541.97
• IUPAC Name: 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide
• SMILES: O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc(Br)cc(Br)c1O
• InChI: InChI=1S/C20H21Br2ClN4O2/c21-16-9-15(20(29)17(22)10-16)11-24-25-19(28)13-27-7-5-26(6-8-27)12-14-3-1-2-4-18(14)23/h1-4,9-11,29H,5-8,12-13H2,(H,25,28)/b24-11+
• InChIKey: RDRRYDJPMGCANW-BHGWPJFGSA-N
• XLogP: 3.84
• TPSA: 68.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.68
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The IUPAC name of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide (CID 135635803) is 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide.

What is the SMILES notation for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The canonical SMILES for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is O=C(CN1CCN(Cc2ccccc2Cl)CC1)N/N=C/c1cc(Br)cc(Br)c1O.

What is the InChIKey of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

The InChIKey is RDRRYDJPMGCANW-BHGWPJFGSA-N. The full InChI is InChI=1S/C20H21Br2ClN4O2/c21-16-9-15(20(29)17(22)10-16)11-24-25-19(28)13-27-7-5-26(6-8-27)12-14-3-1-2-4-18(14)23/h1-4,9-11,29H,5-8,12-13H2,(H,25,28)/b24-11+.

What are the key properties of 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide?

2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide has a molecular weight of 544.68 g/mol, XLogP of 3.84, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 135635803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).