N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide

C20H20N4O5 — CID 42927668

About N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide

N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide (PubChem CID 42927668) has the molecular formula C20H20N4O5 and a molecular weight of 396.40 g/mol. Its IUPAC name is N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide.

Molecular Properties

• Compound Name: N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
• PubChem CID: 42927668
• Molecular Formula: C20H20N4O5
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.14
• IUPAC Name: N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide
• SMILES: CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C20H20N4O5/c1-13-11-18(25)21-16-5-3-4-6-17(16)23(13)19(26)12-22(2)20(27)14-7-9-15(10-8-14)24(28)29/h3-10,13H,11-12H2,1-2H3,(H,21,25)
• InChIKey: CZNJFQRILYEBLT-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 112.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	2.43
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-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide?

The IUPAC name of N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide (CID 42927668) is N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide.

What is the SMILES notation for N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide?

The canonical SMILES for N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide is CC1CC(=O)Nc2ccccc2N1C(=O)CN(C)C(=O)c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide?

The InChIKey is CZNJFQRILYEBLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O5/c1-13-11-18(25)21-16-5-3-4-6-17(16)23(13)19(26)12-22(2)20(27)14-7-9-15(10-8-14)24(28)29/h3-10,13H,11-12H2,1-2H3,(H,21,25).

What are the key properties of N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide?

N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide has a molecular weight of 396.40 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-N-[2-(4-methyl-2-oxo-3,4-dihydro-1H-1,5-benzodiazepin-5-yl)-2-oxoethyl]-4-nitrobenzamide is sourced from PubChem (CID 42927668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).