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

C32H37N3O3 — CID 54471367

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide (PubChem CID 54471367) has the molecular formula C32H37N3O3 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide.

Molecular Properties

• Compound Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide
• PubChem CID: 54471367
• Molecular Formula: C32H37N3O3
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.28
• IUPAC Name: N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide
• SMILES: CCCN(Cc1ccc(C=Cc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1)C(C)C
• InChI: InChI=1S/C32H37N3O3/c1-4-20-35(23(2)3)22-26-16-14-24(15-17-26)18-19-27-12-8-9-13-28(27)32(38)34-29(30(36)31(33)37)21-25-10-6-5-7-11-25/h5-19,23,29H,4,20-22H2,1-3H3,(H2,33,37)(H,34,38)
• InChIKey: XIPHSRAAFOLWKA-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 92.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide?

The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide (CID 54471367) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide.

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

The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide is CCCN(Cc1ccc(C=Cc2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1)C(C)C.

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

The InChIKey is XIPHSRAAFOLWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H37N3O3/c1-4-20-35(23(2)3)22-26-16-14-24(15-17-26)18-19-27-12-8-9-13-28(27)32(38)34-29(30(36)31(33)37)21-25-10-6-5-7-11-25/h5-19,23,29H,4,20-22H2,1-3H3,(H2,33,37)(H,34,38).

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide has a molecular weight of 511.67 g/mol, XLogP of 4.87, 13 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide is sourced from PubChem (CID 54471367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).