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

C24H27N3O6 — CID 25435533

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 25435533) has the molecular formula C24H27N3O6 and a molecular weight of 453.50 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 25435533
• Molecular Formula: C24H27N3O6
• Molecular Weight: 453.50 g/mol
• Exact Mass: 453.19
• IUPAC Name: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1
• InChI: InChI=1S/C24H27N3O6/c1-24(11-10-16-4-7-18(31-2)8-5-16)22(29)27(23(30)26-24)15-21(28)25-17-6-9-19-20(14-17)33-13-3-12-32-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,25,28)(H,26,30)/t24-/m0/s1
• InChIKey: MLHUPIFXNUXUQX-DEOSSOPVSA-N
• XLogP: 2.74
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	453.50
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 25435533) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is COc1ccc(CC[C@]2(C)NC(=O)N(CC(=O)Nc3ccc4c(c3)OCCCO4)C2=O)cc1.

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

The InChIKey is MLHUPIFXNUXUQX-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H27N3O6/c1-24(11-10-16-4-7-18(31-2)8-5-16)22(29)27(23(30)26-24)15-21(28)25-17-6-9-19-20(14-17)33-13-3-12-32-19/h4-9,14H,3,10-13,15H2,1-2H3,(H,25,28)(H,26,30)/t24-/m0/s1.

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

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 453.50 g/mol, XLogP of 2.74, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[(4S)-4-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 25435533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).