2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone

C33H46FN7O3 — CID 176578259

About 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone

2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone (PubChem CID 176578259) has the molecular formula C33H46FN7O3 and a molecular weight of 607.78 g/mol. Its IUPAC name is 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone
• PubChem CID: 176578259
• Molecular Formula: C33H46FN7O3
• Molecular Weight: 607.78 g/mol
• Exact Mass: 607.36
• IUPAC Name: 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone
• SMILES: CN1CCN(C(=O)CN2CCN(CC3CCNCC3)CC2)CC1.[H]/N=C(\Cc1ccc(F)c(C=O)c1)c1ccccc1C(N)=O
• InChI: InChI=1S/C17H33N5O.C16H13FN2O2/c1-19-6-12-22(13-7-19)17(23)15-21-10-8-20(9-11-21)14-16-2-4-18-5-3-16;17-14-6-5-10(7-11(14)9-20)8-15(18)12-3-1-2-4-13(12)16(19)21/h16,18H,2-15H2,1H3;1-7,9,18H,8H2,(H2,19,21)/b;18-15+
• InChIKey: BAKMOBRAYXCKSQ-MWBMOHLZSA-N
• XLogP: 1.73
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.78
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone?

The IUPAC name of 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone (CID 176578259) is 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone.

What is the SMILES notation for 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone?

The canonical SMILES for 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone is CN1CCN(C(=O)CN2CCN(CC3CCNCC3)CC2)CC1.[H]/N=C(\Cc1ccc(F)c(C=O)c1)c1ccccc1C(N)=O.

What is the InChIKey of 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone?

The InChIKey is BAKMOBRAYXCKSQ-MWBMOHLZSA-N. The full InChI is InChI=1S/C17H33N5O.C16H13FN2O2/c1-19-6-12-22(13-7-19)17(23)15-21-10-8-20(9-11-21)14-16-2-4-18-5-3-16;17-14-6-5-10(7-11(14)9-20)8-15(18)12-3-1-2-4-13(12)16(19)21/h16,18H,2-15H2,1H3;1-7,9,18H,8H2,(H2,19,21)/b;18-15+.

What are the key properties of 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone?

2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone has a molecular weight of 607.78 g/mol, XLogP of 1.73, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4-fluoro-3-formylphenyl)ethanimidoyl]benzamide;1-(4-methylpiperazin-1-yl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 176578259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).