2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide

C22H23N3O5 — CID 7595173

About 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide

2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide (PubChem CID 7595173) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
• PubChem CID: 7595173
• Molecular Formula: C22H23N3O5
• Molecular Weight: 409.44 g/mol
• Exact Mass: 409.16
• IUPAC Name: 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide
• SMILES: Cc1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O
• InChI: InChI=1S/C22H23N3O5/c1-14-6-3-4-7-16(14)23-19(26)13-25-20(27)22(2,24-21(25)28)15-8-9-17-18(12-15)30-11-5-10-29-17/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,23,26)(H,24,28)/t22-/m0/s1
• InChIKey: KMPPWGYGDZVXLT-QFIPXVFZSA-N
• XLogP: 2.56
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.44
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide?

The IUPAC name of 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide (CID 7595173) is 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide.

What is the SMILES notation for 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide?

The canonical SMILES for 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide is Cc1ccccc1NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O.

What is the InChIKey of 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide?

The InChIKey is KMPPWGYGDZVXLT-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-14-6-3-4-7-16(14)23-19(26)13-25-20(27)22(2,24-21(25)28)15-8-9-17-18(12-15)30-11-5-10-29-17/h3-4,6-9,12H,5,10-11,13H2,1-2H3,(H,23,26)(H,24,28)/t22-/m0/s1.

What are the key properties of 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide?

2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide has a molecular weight of 409.44 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-(2-methylphenyl)acetamide is sourced from PubChem (CID 7595173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).