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

C23H25N3O5 — CID 9490748

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

2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide (PubChem CID 9490748) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 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)methyl]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)methyl]acetamide
• PubChem CID: 9490748
• Molecular Formula: C23H25N3O5
• Molecular Weight: 423.47 g/mol
• Exact Mass: 423.18
• IUPAC Name: 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide
• SMILES: Cc1ccccc1CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O
• InChI: InChI=1S/C23H25N3O5/c1-15-6-3-4-7-16(15)13-24-20(27)14-26-21(28)23(2,25-22(26)29)17-8-9-18-19(12-17)31-11-5-10-30-18/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,24,27)(H,25,29)/t23-/m0/s1
• InChIKey: VKUBUCCXJNVBNQ-QHCPKHFHSA-N
• XLogP: 2.24
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	423.47
LogP ≤ 5	2.24
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)methyl]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)methyl]acetamide (CID 9490748) is 2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-methylphenyl)methyl]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)methyl]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)methyl]acetamide is Cc1ccccc1CNC(=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)methyl]acetamide?

The InChIKey is VKUBUCCXJNVBNQ-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-15-6-3-4-7-16(15)13-24-20(27)14-26-21(28)23(2,25-22(26)29)17-8-9-18-19(12-17)31-11-5-10-30-18/h3-4,6-9,12H,5,10-11,13-14H2,1-2H3,(H,24,27)(H,25,29)/t23-/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)methyl]acetamide?

2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2-methylphenyl)methyl]acetamide has a molecular weight of 423.47 g/mol, XLogP of 2.24, 5 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)methyl]acetamide is sourced from PubChem (CID 9490748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).