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

C23H24ClN3O5 — CID 41187820

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

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (PubChem CID 41187820) has the molecular formula C23H24ClN3O5 and a molecular weight of 457.91 g/mol. Its IUPAC name is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• PubChem CID: 41187820
• Molecular Formula: C23H24ClN3O5
• Molecular Weight: 457.91 g/mol
• Exact Mass: 457.14
• IUPAC Name: N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide
• SMILES: C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cccc(Cl)c1
• InChI: InChI=1S/C23H24ClN3O5/c1-14(15-5-3-6-17(24)11-15)25-20(28)13-27-21(29)23(2,26-22(27)30)16-7-8-18-19(12-16)32-10-4-9-31-18/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3,(H,25,28)(H,26,30)/t14-,23-/m0/s1
• InChIKey: VSSBRFZDFKWDIT-PSLXWICFSA-N
• XLogP: 3.15
• TPSA: 96.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.91
LogP ≤ 5	3.15
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-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The IUPAC name of N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide (CID 41187820) is N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-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-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide?

The canonical SMILES for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is C[C@H](NC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O)c1cccc(Cl)c1.

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

The InChIKey is VSSBRFZDFKWDIT-PSLXWICFSA-N. The full InChI is InChI=1S/C23H24ClN3O5/c1-14(15-5-3-6-17(24)11-15)25-20(28)13-27-21(29)23(2,26-22(27)30)16-7-8-18-19(12-16)32-10-4-9-31-18/h3,5-8,11-12,14H,4,9-10,13H2,1-2H3,(H,25,28)(H,26,30)/t14-,23-/m0/s1.

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

N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide has a molecular weight of 457.91 g/mol, XLogP of 3.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(3-chlorophenyl)ethyl]-2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetamide is sourced from PubChem (CID 41187820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).