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

C27H27N3O2 — CID 46342442

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

2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide (PubChem CID 46342442) has the molecular formula C27H27N3O2 and a molecular weight of 425.53 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide
• PubChem CID: 46342442
• Molecular Formula: C27H27N3O2
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.21
• IUPAC Name: 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide
• SMILES: Cc1ccc(C2=Nc3ccccc3N(CC(=O)NCCc3ccccc3)C(=O)C2)cc1C
• InChI: InChI=1S/C27H27N3O2/c1-19-12-13-22(16-20(19)2)24-17-27(32)30(25-11-7-6-10-23(25)29-24)18-26(31)28-15-14-21-8-4-3-5-9-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,28,31)
• InChIKey: JGDZWYRZUYCGAP-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 61.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide (CID 46342442) is 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide.

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

The canonical SMILES for 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide is Cc1ccc(C2=Nc3ccccc3N(CC(=O)NCCc3ccccc3)C(=O)C2)cc1C.

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

The InChIKey is JGDZWYRZUYCGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O2/c1-19-12-13-22(16-20(19)2)24-17-27(32)30(25-11-7-6-10-23(25)29-24)18-26(31)28-15-14-21-8-4-3-5-9-21/h3-13,16H,14-15,17-18H2,1-2H3,(H,28,31).

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

2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide has a molecular weight of 425.53 g/mol, XLogP of 4.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(3,4-dimethylphenyl)-2-oxo-3H-1,5-benzodiazepin-1-yl]-N-(2-phenylethyl)acetamide is sourced from PubChem (CID 46342442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).