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

C19H24N4O6 — CID 9490750

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

2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide (PubChem CID 9490750) has the molecular formula C19H24N4O6 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide.

Molecular Properties

• Compound Name: 2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide
• PubChem CID: 9490750
• Molecular Formula: C19H24N4O6
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.17
• IUPAC Name: 2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide
• SMILES: CCNC(=O)CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O
• InChI: InChI=1S/C19H24N4O6/c1-3-20-15(24)10-21-16(25)11-23-17(26)19(2,22-18(23)27)12-5-6-13-14(9-12)29-8-4-7-28-13/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,24)(H,21,25)(H,22,27)/t19-/m0/s1
• InChIKey: DUUPIWLXPDXSDV-IBGZPJMESA-N
• XLogP: -0.13
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	-0.13
H-Bond Donors ≤ 5	3
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 2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide?

The IUPAC name of 2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide (CID 9490750) is 2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide.

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

The canonical SMILES for 2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide is CCNC(=O)CNC(=O)CN1C(=O)N[C@@](C)(c2ccc3c(c2)OCCCO3)C1=O.

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

The InChIKey is DUUPIWLXPDXSDV-IBGZPJMESA-N. The full InChI is InChI=1S/C19H24N4O6/c1-3-20-15(24)10-21-16(25)11-23-17(26)19(2,22-18(23)27)12-5-6-13-14(9-12)29-8-4-7-28-13/h5-6,9H,3-4,7-8,10-11H2,1-2H3,(H,20,24)(H,21,25)(H,22,27)/t19-/m0/s1.

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

2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide has a molecular weight of 404.42 g/mol, XLogP of -0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4S)-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-ethylacetamide is sourced from PubChem (CID 9490750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).