N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide

C29H32N4O4 — CID 46057130

About N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide

N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide (PubChem CID 46057130) has the molecular formula C29H32N4O4 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide.

Molecular Properties

• Compound Name: N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide
• PubChem CID: 46057130
• Molecular Formula: C29H32N4O4
• Molecular Weight: 500.60 g/mol
• Exact Mass: 500.24
• IUPAC Name: N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide
• SMILES: Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCCN3CCCC3)c2)cc1
• InChI: InChI=1S/C29H32N4O4/c1-22-7-9-23(10-8-22)21-32(29(35)25-11-13-26(14-12-25)33(36)37)27-6-4-5-24(19-27)20-28(34)30-15-18-31-16-2-3-17-31/h4-14,19H,2-3,15-18,20-21H2,1H3,(H,30,34)
• InChIKey: DSLSDKKZFNAGEJ-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 95.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.60
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide?

The IUPAC name of N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide (CID 46057130) is N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide.

What is the SMILES notation for N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide?

The canonical SMILES for N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide is Cc1ccc(CN(C(=O)c2ccc([N+](=O)[O-])cc2)c2cccc(CC(=O)NCCN3CCCC3)c2)cc1.

What is the InChIKey of N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide?

The InChIKey is DSLSDKKZFNAGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N4O4/c1-22-7-9-23(10-8-22)21-32(29(35)25-11-13-26(14-12-25)33(36)37)27-6-4-5-24(19-27)20-28(34)30-15-18-31-16-2-3-17-31/h4-14,19H,2-3,15-18,20-21H2,1H3,(H,30,34).

What are the key properties of N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide?

N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide has a molecular weight of 500.60 g/mol, XLogP of 4.50, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-methylphenyl)methyl]-4-nitro-N-[3-[2-oxo-2-(2-pyrrolidin-1-ylethylamino)ethyl]phenyl]benzamide is sourced from PubChem (CID 46057130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).