3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide

C23H27N3O5 — CID 55902300

About 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide

3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide (PubChem CID 55902300) has the molecular formula C23H27N3O5 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide.

Molecular Properties

• Compound Name: 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide
• PubChem CID: 55902300
• Molecular Formula: C23H27N3O5
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.20
• IUPAC Name: 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide
• SMILES: CCC(NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1OCC(=O)N1CCCC1
• InChI: InChI=1S/C23H27N3O5/c1-3-19(24-23(28)17-10-11-20(26(29)30)16(2)14-17)18-8-4-5-9-21(18)31-15-22(27)25-12-6-7-13-25/h4-5,8-11,14,19H,3,6-7,12-13,15H2,1-2H3,(H,24,28)
• InChIKey: SOJMMMGRYXRVPB-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 101.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	3.79
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 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide?

The IUPAC name of 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide (CID 55902300) is 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide.

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

The canonical SMILES for 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide is CCC(NC(=O)c1ccc([N+](=O)[O-])c(C)c1)c1ccccc1OCC(=O)N1CCCC1.

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

The InChIKey is SOJMMMGRYXRVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O5/c1-3-19(24-23(28)17-10-11-20(26(29)30)16(2)14-17)18-8-4-5-9-21(18)31-15-22(27)25-12-6-7-13-25/h4-5,8-11,14,19H,3,6-7,12-13,15H2,1-2H3,(H,24,28).

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

3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide has a molecular weight of 425.49 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-4-nitro-N-[1-[2-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]propyl]benzamide is sourced from PubChem (CID 55902300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).