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

C22H22ClN3O6 — CID 46615698

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

N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 46615698) has the molecular formula C22H22ClN3O6 and a molecular weight of 459.89 g/mol. Its IUPAC name is N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 46615698
• Molecular Formula: C22H22ClN3O6
• Molecular Weight: 459.89 g/mol
• Exact Mass: 459.12
• IUPAC Name: N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1Cl
• InChI: InChI=1S/C22H22ClN3O6/c1-22(13-4-6-17-18(10-13)32-9-3-8-31-17)20(28)26(21(29)25-22)12-19(27)24-14-5-7-16(30-2)15(23)11-14/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,27)(H,25,29)
• InChIKey: MWJFWOISKYSDGK-UHFFFAOYSA-N
• XLogP: 2.92
• TPSA: 106.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.89
LogP ≤ 5	2.92
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-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 46615698) is N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

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

The canonical SMILES for N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is COc1ccc(NC(=O)CN2C(=O)NC(C)(c3ccc4c(c3)OCCCO4)C2=O)cc1Cl.

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

The InChIKey is MWJFWOISKYSDGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O6/c1-22(13-4-6-17-18(10-13)32-9-3-8-31-17)20(28)26(21(29)25-22)12-19(27)24-14-5-7-16(30-2)15(23)11-14/h4-7,10-11H,3,8-9,12H2,1-2H3,(H,24,27)(H,25,29).

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

N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 459.89 g/mol, XLogP of 2.92, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-chloro-4-methoxyphenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 46615698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).