N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide

C22H21N3O6 — CID 5100494

IUPACN'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
SMILESCC(=O)N(NC(=O)c1ccc(C)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C22H21N3O6/c1-13-3-5-15(6-4-13)21(28)23-25(14(2)26)17-12-20(27)24(22(17)29)16-7-8-18-19(11-16)31-10-9-30-18/h3-8,11,17H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyMYAZLQKLVYNTHR-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.59
Rot. Bonds3

About N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide

N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide (PubChem CID 5100494) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
PubChem CID5100494
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC NameN'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
SMILESCC(=O)N(NC(=O)c1ccc(C)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O
InChIInChI=1S/C22H21N3O6/c1-13-3-5-15(6-4-13)21(28)23-25(14(2)26)17-12-20(27)24(22(17)29)16-7-8-18-19(11-16)31-10-9-30-18/h3-8,11,17H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyMYAZLQKLVYNTHR-UHFFFAOYSA-N
XLogP1.59
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N'-benzoyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methylbenzohydrazide
CID 3696838
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 4558905
N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-naphthalen-1-yloxyacetohydrazide
CID 3645428
N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 5019234
N'-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-N'-benzoylpyridine-4-carbohydrazide
CID 3288338
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenylacetyl)benzohydrazide
CID 4211772
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide
CID 4022087
N'-[1-(1,3-benzodioxol-5-yl)-2,5-dioxopyrrolidin-3-yl]-N'-benzoyl-2-fluorobenzohydrazide
CID 4208372
ethyl 4-[3-[acetyl-[(4-nitrobenzoyl)amino]amino]-2,5-dioxopyrrolidin-1-yl]benzoate
CID 4554369
N'-benzoyl-N'-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3255352
N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 7643515
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4973642

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide (CID 5100494) is N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide is CC(=O)N(NC(=O)c1ccc(C)cc1)C1CC(=O)N(c2ccc3c(c2)OCCO3)C1=O.
What is the InChIKey of N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide?
The InChIKey is MYAZLQKLVYNTHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c1-13-3-5-15(6-4-13)21(28)23-25(14(2)26)17-12-20(27)24(22(17)29)16-7-8-18-19(11-16)31-10-9-30-18/h3-8,11,17H,9-10,12H2,1-2H3,(H,23,28).
What are the key properties of N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide?
N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide has a molecular weight of 423.43 g/mol, XLogP of 1.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide is sourced from PubChem (CID 5100494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).