3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

C34H41N5O4 — CID 71234506

About 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide

3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 71234506) has the molecular formula C34H41N5O4 and a molecular weight of 583.73 g/mol. Its IUPAC name is 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• PubChem CID: 71234506
• Molecular Formula: C34H41N5O4
• Molecular Weight: 583.73 g/mol
• Exact Mass: 583.32
• IUPAC Name: 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• SMILES: COC(C(=O)Nc1cc(C(=O)NCCCN2CCCC2=O)ccc1N1CCN(c2ccccc2C)CC1)c1ccccc1
• InChI: InChI=1S/C34H41N5O4/c1-25-10-6-7-13-29(25)37-20-22-38(23-21-37)30-16-15-27(33(41)35-17-9-19-39-18-8-14-31(39)40)24-28(30)36-34(42)32(43-2)26-11-4-3-5-12-26/h3-7,10-13,15-16,24,32H,8-9,14,17-23H2,1-2H3,(H,35,41)(H,36,42)
• InChIKey: RTUUSNRWNFCDKF-UHFFFAOYSA-N
• XLogP: 4.39
• TPSA: 94.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.73
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?

The IUPAC name of 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 71234506) is 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

What is the SMILES notation for 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?

The canonical SMILES for 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is COC(C(=O)Nc1cc(C(=O)NCCCN2CCCC2=O)ccc1N1CCN(c2ccccc2C)CC1)c1ccccc1.

What is the InChIKey of 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?

The InChIKey is RTUUSNRWNFCDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O4/c1-25-10-6-7-13-29(25)37-20-22-38(23-21-37)30-16-15-27(33(41)35-17-9-19-39-18-8-14-31(39)40)24-28(30)36-34(42)32(43-2)26-11-4-3-5-12-26/h3-7,10-13,15-16,24,32H,8-9,14,17-23H2,1-2H3,(H,35,41)(H,36,42).

What are the key properties of 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide?

3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 583.73 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-methoxy-2-phenylacetyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 71234506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).