N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

C45H52ClN5O3 — CID 67323284

About N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide

N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 67323284) has the molecular formula C45H52ClN5O3 and a molecular weight of 746.40 g/mol. Its IUPAC name is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

• Compound Name: N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• PubChem CID: 67323284
• Molecular Formula: C45H52ClN5O3
• Molecular Weight: 746.40 g/mol
• Exact Mass: 745.38
• IUPAC Name: N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide
• SMILES: CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(C)C)cc3)C(Cc3ccccc3)C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cc2)CC1
• InChI: InChI=1S/C45H52ClN5O3/c1-34(2)40-16-9-36(10-17-40)15-22-44(53)51(33-39-13-20-42(21-14-39)49-29-27-48(28-30-49)35(3)52)43(31-37-7-5-4-6-8-37)45(54)50-25-23-47(24-26-50)32-38-11-18-41(46)19-12-38/h4-22,34,43H,23-33H2,1-3H3
• InChIKey: LJOSAHGOGAJYAZ-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 67.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.40
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide?

The IUPAC name of N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide (CID 67323284) is N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide.

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

The canonical SMILES for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is CC(=O)N1CCN(c2ccc(CN(C(=O)C=Cc3ccc(C(C)C)cc3)C(Cc3ccccc3)C(=O)N3CCN(Cc4ccc(Cl)cc4)CC3)cc2)CC1.

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

The InChIKey is LJOSAHGOGAJYAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN5O3/c1-34(2)40-16-9-36(10-17-40)15-22-44(53)51(33-39-13-20-42(21-14-39)49-29-27-48(28-30-49)35(3)52)43(31-37-7-5-4-6-8-37)45(54)50-25-23-47(24-26-50)32-38-11-18-41(46)19-12-38/h4-22,34,43H,23-33H2,1-3H3.

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

N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 746.40 g/mol, XLogP of 7.13, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-(4-acetylpiperazin-1-yl)phenyl]methyl]-N-[1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-1-oxo-3-phenylpropan-2-yl]-3-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 67323284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).