N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

C21H21N3O5 — CID 66508237

IUPACN'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(N2C(=O)CC(NNC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1C
InChIInChI=1S/C21H21N3O5/c1-12-3-5-15(9-13(12)2)24-19(25)11-16(21(24)27)22-23-20(26)14-4-6-17-18(10-14)29-8-7-28-17/h3-6,9-10,16,22H,7-8,11H2,1-2H3,(H,23,26)
InChIKeyLQHWYWILLCYGKI-UHFFFAOYSA-N
MW395.42 g/mol
LogP1.64
Rot. Bonds4

About N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide

N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (PubChem CID 66508237) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.

Molecular Properties

Compound NameN'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
PubChem CID66508237
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
SMILESCc1ccc(N2C(=O)CC(NNC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1C
InChIInChI=1S/C21H21N3O5/c1-12-3-5-15(9-13(12)2)24-19(25)11-16(21(24)27)22-23-20(26)14-4-6-17-18(10-14)29-8-7-28-17/h3-6,9-10,16,22H,7-8,11H2,1-2H3,(H,23,26)
InChIKeyLQHWYWILLCYGKI-UHFFFAOYSA-N
XLogP1.64
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 51.64
H-Bond Donors ≤ 52
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'-[(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
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methoxybenzohydrazide
CID 3480089
N'-[(3S)-1-(3-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-1,3-benzodioxole-5-carbohydrazide
CID 2119914
3,4-dimethoxy-N'-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 4896092
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357
2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
CID 4898317
N'-(3-fluoro-4-methylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 51275429
3,4-dimethoxy-N'-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119915
(3R)-3-(2,6-dimethylanilino)-1-(3,4-dimethylphenyl)pyrrolidine-2,5-dione
CID 51859939
N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzohydrazide
CID 4972953
N'-[2-[[4-(3,4-dimethylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 55505561

Frequently Asked Questions

What is the IUPAC name of N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The IUPAC name of N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide (CID 66508237) is N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide.
What is the SMILES notation for N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The canonical SMILES for N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is Cc1ccc(N2C(=O)CC(NNC(=O)c3ccc4c(c3)OCCO4)C2=O)cc1C.
What is the InChIKey of N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
The InChIKey is LQHWYWILLCYGKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-12-3-5-15(9-13(12)2)24-19(25)11-16(21(24)27)22-23-20(26)14-4-6-17-18(10-14)29-8-7-28-17/h3-6,9-10,16,22H,7-8,11H2,1-2H3,(H,23,26).
What are the key properties of N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide?
N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide has a molecular weight of 395.42 g/mol, XLogP of 1.64, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide is sourced from PubChem (CID 66508237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).