N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide

C28H33FN4O — CID 142887247

About N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide

N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide (PubChem CID 142887247) has the molecular formula C28H33FN4O and a molecular weight of 460.60 g/mol. Its IUPAC name is N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide
• PubChem CID: 142887247
• Molecular Formula: C28H33FN4O
• Molecular Weight: 460.60 g/mol
• Exact Mass: 460.26
• IUPAC Name: N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide
• SMILES: [H]/N=C(/C=C/c1cc(/C=C\C=C)c(C)cc1NC(C)=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C
• InChI: InChI=1S/C28H33FN4O/c1-5-6-7-24-17-25(27(16-20(24)2)31-22(4)34)10-13-28(30)33-15-14-32(18-21(33)3)19-23-8-11-26(29)12-9-23/h5-13,16-17,21,30H,1,14-15,18-19H2,2-4H3,(H,31,34)/b7-6-,13-10+,30-28-/t21-/m1/s1
• InChIKey: MQKFIOKIOVIBQE-OCHRICDISA-N
• XLogP: 5.49
• TPSA: 59.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.60
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide?

The IUPAC name of N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide (CID 142887247) is N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide.

What is the SMILES notation for N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide?

The canonical SMILES for N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide is [H]/N=C(/C=C/c1cc(/C=C\C=C)c(C)cc1NC(C)=O)N1CCN(Cc2ccc(F)cc2)C[C@H]1C.

What is the InChIKey of N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide?

The InChIKey is MQKFIOKIOVIBQE-OCHRICDISA-N. The full InChI is InChI=1S/C28H33FN4O/c1-5-6-7-24-17-25(27(16-20(24)2)31-22(4)34)10-13-28(30)33-15-14-32(18-21(33)3)19-23-8-11-26(29)12-9-23/h5-13,16-17,21,30H,1,14-15,18-19H2,2-4H3,(H,31,34)/b7-6-,13-10+,30-28-/t21-/m1/s1.

What are the key properties of N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide?

N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide has a molecular weight of 460.60 g/mol, XLogP of 5.49, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1Z)-buta-1,3-dienyl]-2-[(E)-3-[(2R)-4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-3-iminoprop-1-enyl]-5-methylphenyl]acetamide is sourced from PubChem (CID 142887247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).