N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide

C15H15N3O6 — CID 7756656

IUPACN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
SMILESCN1C(=O)C(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C15H15N3O6/c1-17-13(20)14(21)18(15(17)22)8-12(19)16-9-3-4-10-11(7-9)24-6-2-5-23-10/h3-4,7H,2,5-6,8H2,1H3,(H,16,19)
InChIKeyZNLZMTFQNFNDEJ-UHFFFAOYSA-N
MW333.30 g/mol
LogP0.21
Rot. Bonds3

About N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide

N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide (PubChem CID 7756656) has the molecular formula C15H15N3O6 and a molecular weight of 333.30 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
PubChem CID7756656
Molecular FormulaC15H15N3O6
Molecular Weight333.30 g/mol
Exact Mass333.10
IUPAC NameN-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
SMILESCN1C(=O)C(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O
InChIInChI=1S/C15H15N3O6/c1-17-13(20)14(21)18(15(17)22)8-12(19)16-9-3-4-10-11(7-9)24-6-2-5-23-10/h3-4,7H,2,5-6,8H2,1H3,(H,16,19)
InChIKeyZNLZMTFQNFNDEJ-UHFFFAOYSA-N
XLogP0.21
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 50.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 2498407
2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98336864
2-[(3aS,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)acetamide
CID 98406828
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxobutanamide
CID 18072726
N-(1,3-benzodioxol-5-yl)-2-(3-cyclopentyl-2,4,5-trioxoimidazolidin-1-yl)acetamide
CID 2660752
2-[(7aS)-1,3-dioxo-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 27941827
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-hydroxyacetamide
CID 16769727
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)acetamide
CID 18165431
2-[(3aR,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 8701924
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pentanamide
CID 30795800
N-(1,3-benzodioxol-5-yl)-2-(2,4,5-trioxo-3-prop-2-enylimidazolidin-1-yl)acetamide
CID 7807425
methyl 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylamino)-3-oxopropanoate
CID 115174105

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide?
The IUPAC name of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide (CID 7756656) is N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide.
What is the SMILES notation for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide?
The canonical SMILES for N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide is CN1C(=O)C(=O)N(CC(=O)Nc2ccc3c(c2)OCCCO3)C1=O.
What is the InChIKey of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide?
The InChIKey is ZNLZMTFQNFNDEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O6/c1-17-13(20)14(21)18(15(17)22)8-12(19)16-9-3-4-10-11(7-9)24-6-2-5-23-10/h3-4,7H,2,5-6,8H2,1H3,(H,16,19).
What are the key properties of N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide?
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide has a molecular weight of 333.30 g/mol, XLogP of 0.21, 3 rotatable bonds, 1 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-(3-methyl-2,4,5-trioxoimidazolidin-1-yl)acetamide is sourced from PubChem (CID 7756656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).