3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide

C31H34N4O3 — CID 159818904

About 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide

3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide (PubChem CID 159818904) has the molecular formula C31H34N4O3 and a molecular weight of 510.64 g/mol. Its IUPAC name is 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide.

Molecular Properties

• Compound Name: 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
• PubChem CID: 159818904
• Molecular Formula: C31H34N4O3
• Molecular Weight: 510.64 g/mol
• Exact Mass: 510.26
• IUPAC Name: 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
• SMILES: CN1CCN(Cc2ccc(C=Cc3c(C(N)=O)cccc3C(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1
• InChI: InChI=1S/C31H34N4O3/c1-34-16-18-35(19-17-34)21-24-12-10-22(11-13-24)14-15-26-25(8-5-9-27(26)30(32)37)28(29(36)31(33)38)20-23-6-3-2-4-7-23/h2-15,28H,16-21H2,1H3,(H2,32,37)(H2,33,38)
• InChIKey: NLZAPCUTDXGRHJ-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 109.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.64
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?

The IUPAC name of 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide (CID 159818904) is 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide.

What is the SMILES notation for 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?

The canonical SMILES for 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide is CN1CCN(Cc2ccc(C=Cc3c(C(N)=O)cccc3C(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1.

What is the InChIKey of 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?

The InChIKey is NLZAPCUTDXGRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O3/c1-34-16-18-35(19-17-34)21-24-12-10-22(11-13-24)14-15-26-25(8-5-9-27(26)30(32)37)28(29(36)31(33)38)20-23-6-3-2-4-7-23/h2-15,28H,16-21H2,1H3,(H2,32,37)(H2,33,38).

What are the key properties of 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?

3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide has a molecular weight of 510.64 g/mol, XLogP of 3.08, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide is sourced from PubChem (CID 159818904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).