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

C34H41N5O5 — CID 71233946

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

3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (PubChem CID 71233946) has the molecular formula C34H41N5O5 and a molecular weight of 599.73 g/mol. Its IUPAC name is 3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• PubChem CID: 71233946
• Molecular Formula: C34H41N5O5
• Molecular Weight: 599.73 g/mol
• Exact Mass: 599.31
• IUPAC Name: 3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide
• SMILES: COc1ccc(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ccccc3C)CC2)c(OC)c1
• InChI: InChI=1S/C34H41N5O5/c1-24-8-4-5-9-29(24)37-18-20-38(21-19-37)30-14-11-25(33(41)35-15-7-17-39-16-6-10-32(39)40)22-28(30)36-34(42)27-13-12-26(43-2)23-31(27)44-3/h4-5,8-9,11-14,22-23H,6-7,10,15-21H2,1-3H3,(H,35,41)(H,36,42)
• InChIKey: OVRFNNJVTFGNSY-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.73
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide (CID 71233946) is 3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide.

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

The canonical SMILES for 3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is COc1ccc(C(=O)Nc2cc(C(=O)NCCCN3CCCC3=O)ccc2N2CCN(c3ccccc3C)CC2)c(OC)c1.

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

The InChIKey is OVRFNNJVTFGNSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N5O5/c1-24-8-4-5-9-29(24)37-18-20-38(21-19-37)30-14-11-25(33(41)35-15-7-17-39-16-6-10-32(39)40)22-28(30)36-34(42)27-13-12-26(43-2)23-31(27)44-3/h4-5,8-9,11-14,22-23H,6-7,10,15-21H2,1-3H3,(H,35,41)(H,36,42).

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

3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide has a molecular weight of 599.73 g/mol, XLogP of 4.33, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,4-dimethoxybenzoyl)amino]-4-[4-(2-methylphenyl)piperazin-1-yl]-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzamide is sourced from PubChem (CID 71233946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).