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-propoxyphenyl)prop-2-enamide

C45H52ClN5O4 — CID 67323971

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-propoxyphenyl)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-propoxyphenyl)prop-2-enamide (PubChem CID 67323971) has the molecular formula C45H52ClN5O4 and a molecular weight of 762.40 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-propoxyphenyl)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-propoxyphenyl)prop-2-enamide
• PubChem CID: 67323971
• Molecular Formula: C45H52ClN5O4
• Molecular Weight: 762.40 g/mol
• Exact Mass: 761.37
• 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-propoxyphenyl)prop-2-enamide
• SMILES: CCCOc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2)C(Cc2ccccc2)C(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)cc1
• InChI: InChI=1S/C45H52ClN5O4/c1-3-31-55-42-20-13-36(14-21-42)15-22-44(53)51(34-39-11-18-41(19-12-39)49-29-27-48(28-30-49)35(2)52)43(32-37-7-5-4-6-8-37)45(54)50-25-23-47(24-26-50)33-38-9-16-40(46)17-10-38/h4-22,43H,3,23-34H2,1-2H3
• InChIKey: GZSBLIGAZAKEJN-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 76.64 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.40
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
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 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-propoxyphenyl)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-propoxyphenyl)prop-2-enamide (CID 67323971) 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-propoxyphenyl)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-propoxyphenyl)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-propoxyphenyl)prop-2-enamide is CCCOc1ccc(C=CC(=O)N(Cc2ccc(N3CCN(C(C)=O)CC3)cc2)C(Cc2ccccc2)C(=O)N2CCN(Cc3ccc(Cl)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-propoxyphenyl)prop-2-enamide?

The InChIKey is GZSBLIGAZAKEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H52ClN5O4/c1-3-31-55-42-20-13-36(14-21-42)15-22-44(53)51(34-39-11-18-41(19-12-39)49-29-27-48(28-30-49)35(2)52)43(32-37-7-5-4-6-8-37)45(54)50-25-23-47(24-26-50)33-38-9-16-40(46)17-10-38/h4-22,43H,3,23-34H2,1-2H3.

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-propoxyphenyl)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-propoxyphenyl)prop-2-enamide has a molecular weight of 762.40 g/mol, XLogP of 6.80, 14 rotatable bonds, 0 hydrogen bond donors, and 6 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-propoxyphenyl)prop-2-enamide is sourced from PubChem (CID 67323971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).