2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide

C36H50FN7O2 — CID 176582630

About 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide

2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide (PubChem CID 176582630) has the molecular formula C36H50FN7O2 and a molecular weight of 631.84 g/mol. Its IUPAC name is 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide.

Molecular Properties

• Compound Name: 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide
• PubChem CID: 176582630
• Molecular Formula: C36H50FN7O2
• Molecular Weight: 631.84 g/mol
• Exact Mass: 631.40
• IUPAC Name: 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide
• SMILES: [H]/N=C(\Cc1ccc(F)c(/C(=C\C(C)C)N2CCN(C(=O)CN3CCC(CN4CCNCC4)CC3)CC2)c1)c1ccccc1C(N)=O
• InChI: InChI=1S/C36H50FN7O2/c1-26(2)21-34(31-22-28(7-8-32(31)37)23-33(38)29-5-3-4-6-30(29)36(39)46)43-17-19-44(20-18-43)35(45)25-41-13-9-27(10-14-41)24-42-15-11-40-12-16-42/h3-8,21-22,26-27,38,40H,9-20,23-25H2,1-2H3,(H2,39,46)/b34-21+,38-33+
• InChIKey: KXJVGWWBKNUWBB-DNHGVJBPSA-N
• XLogP: 3.29
• TPSA: 109.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	631.84
LogP ≤ 5	3.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide?

The IUPAC name of 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide (CID 176582630) is 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide.

What is the SMILES notation for 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide?

The canonical SMILES for 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide is [H]/N=C(\Cc1ccc(F)c(/C(=C\C(C)C)N2CCN(C(=O)CN3CCC(CN4CCNCC4)CC3)CC2)c1)c1ccccc1C(N)=O.

What is the InChIKey of 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide?

The InChIKey is KXJVGWWBKNUWBB-DNHGVJBPSA-N. The full InChI is InChI=1S/C36H50FN7O2/c1-26(2)21-34(31-22-28(7-8-32(31)37)23-33(38)29-5-3-4-6-30(29)36(39)46)43-17-19-44(20-18-43)35(45)25-41-13-9-27(10-14-41)24-42-15-11-40-12-16-42/h3-8,21-22,26-27,38,40H,9-20,23-25H2,1-2H3,(H2,39,46)/b34-21+,38-33+.

What are the key properties of 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide?

2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide has a molecular weight of 631.84 g/mol, XLogP of 3.29, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-fluoro-3-[(E)-3-methyl-1-[4-[2-[4-(piperazin-1-ylmethyl)piperidin-1-yl]acetyl]piperazin-1-yl]but-1-enyl]phenyl]ethanimidoyl]benzamide is sourced from PubChem (CID 176582630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).