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

C21H19Cl2N3O5 — CID 45354693

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

N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 45354693) has the molecular formula C21H19Cl2N3O5 and a molecular weight of 464.31 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 45354693
• Molecular Formula: C21H19Cl2N3O5
• Molecular Weight: 464.31 g/mol
• Exact Mass: 463.07
• IUPAC Name: N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: CC1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)C1=O
• InChI: InChI=1S/C21H19Cl2N3O5/c1-21(12-3-6-16-17(9-12)31-8-2-7-30-16)19(28)26(20(29)25-21)11-18(27)24-15-5-4-13(22)10-14(15)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,27)(H,25,29)
• InChIKey: RVGRKTCXISSYCO-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.31
LogP ≤ 5	3.56
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 N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 45354693) is N-(2,4-dichlorophenyl)-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-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is CC1(c2ccc3c(c2)OCCCO3)NC(=O)N(CC(=O)Nc2ccc(Cl)cc2Cl)C1=O.

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

The InChIKey is RVGRKTCXISSYCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N3O5/c1-21(12-3-6-16-17(9-12)31-8-2-7-30-16)19(28)26(20(29)25-21)11-18(27)24-15-5-4-13(22)10-14(15)23/h3-6,9-10H,2,7-8,11H2,1H3,(H,24,27)(H,25,29).

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

N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 464.31 g/mol, XLogP of 3.56, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,4-dichlorophenyl)-2-[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 45354693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).