3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

C44H50N6O4 — CID 67323877

About 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide

3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide (PubChem CID 67323877) has the molecular formula C44H50N6O4 and a molecular weight of 726.92 g/mol. Its IUPAC name is 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
• PubChem CID: 67323877
• Molecular Formula: C44H50N6O4
• Molecular Weight: 726.92 g/mol
• Exact Mass: 726.39
• IUPAC Name: 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide
• SMILES: CC(=O)Nc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2)C(Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C44H50N6O4/c1-34(51)45-40-18-13-36(14-19-40)17-22-43(53)50(33-39-15-20-41(21-16-39)48-29-27-47(28-30-48)35(2)52)42(31-37-9-5-3-6-10-37)44(54)49-25-23-46(24-26-49)32-38-11-7-4-8-12-38/h3-22,42H,23-33H2,1-2H3,(H,45,51)
• InChIKey: HWHYISNRNUSNAL-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 96.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.92
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?

The IUPAC name of 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide (CID 67323877) is 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide.

What is the SMILES notation for 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?

The canonical SMILES for 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide is CC(=O)Nc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2)C(Cc2ccccc2)C(=O)N2CCN(Cc3ccccc3)CC2)cc1.

What is the InChIKey of 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?

The InChIKey is HWHYISNRNUSNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H50N6O4/c1-34(51)45-40-18-13-36(14-19-40)17-22-43(53)50(33-39-15-20-41(21-16-39)48-29-27-47(28-30-48)35(2)52)42(31-37-9-5-3-6-10-37)44(54)49-25-23-46(24-26-49)32-38-11-7-4-8-12-38/h3-22,42H,23-33H2,1-2H3,(H,45,51).

What are the key properties of 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide?

3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide has a molecular weight of 726.92 g/mol, XLogP of 5.31, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-acetamidophenyl)-N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-(4-benzylpiperazin-1-yl)-1-oxo-3-phenylpropan-2-yl]prop-2-enamide is sourced from PubChem (CID 67323877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).