2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

C28H29N3O2 — CID 53084831

About 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide

2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 53084831) has the molecular formula C28H29N3O2 and a molecular weight of 439.56 g/mol. Its IUPAC name is 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• PubChem CID: 53084831
• Molecular Formula: C28H29N3O2
• Molecular Weight: 439.56 g/mol
• Exact Mass: 439.23
• IUPAC Name: 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide
• SMILES: Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3ccc(C(C)C)cc3)C(=O)C2)c(C)c1
• InChI: InChI=1S/C28H29N3O2/c1-18(2)21-10-12-22(13-11-21)29-27(32)17-31-26-8-6-5-7-24(26)30-25(16-28(31)33)23-14-9-19(3)15-20(23)4/h5-15,18H,16-17H2,1-4H3,(H,29,32)
• InChIKey: BHAVXTOCDMNWSU-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	439.56
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The IUPAC name of 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide (CID 53084831) is 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide.

What is the SMILES notation for 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The canonical SMILES for 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is Cc1ccc(C2=Nc3ccccc3N(CC(=O)Nc3ccc(C(C)C)cc3)C(=O)C2)c(C)c1.

What is the InChIKey of 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

The InChIKey is BHAVXTOCDMNWSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O2/c1-18(2)21-10-12-22(13-11-21)29-27(32)17-31-26-8-6-5-7-24(26)30-25(16-28(31)33)23-14-9-19(3)15-20(23)4/h5-15,18H,16-17H2,1-4H3,(H,29,32).

What are the key properties of 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide?

2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 439.56 g/mol, XLogP of 5.92, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(2,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 53084831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).