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

C20H19N3O6 — CID 7643515

IUPACN'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NN[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-27-14-5-2-12(3-6-14)19(25)22-21-15-11-18(24)23(20(15)26)13-4-7-16-17(10-13)29-9-8-28-16/h2-7,10,15,21H,8-9,11H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyDNLIQCZJGDPSKG-HNNXBMFYSA-N
MW397.39 g/mol
LogP1.03
Rot. Bonds5

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

N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide (PubChem CID 7643515) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
PubChem CID7643515
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC NameN'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
SMILESCOc1ccc(C(=O)NN[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1
InChIInChI=1S/C20H19N3O6/c1-27-14-5-2-12(3-6-14)19(25)22-21-15-11-18(24)23(20(15)26)13-4-7-16-17(10-13)29-9-8-28-16/h2-7,10,15,21H,8-9,11H2,1H3,(H,22,25)/t15-/m0/s1
InChIKeyDNLIQCZJGDPSKG-HNNXBMFYSA-N
XLogP1.03
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide
CID 4973642
N'-[1-(3,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 66508237
N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-2-methoxybenzohydrazide
CID 3480089
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
N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 686395
2-(4-chlorophenoxy)-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]acetohydrazide
CID 4898317
2-hydroxy-N'-[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 1213098
N'-[(3S)-1-naphthalen-2-yl-2,5-dioxopyrrolidin-3-yl]-4-propoxybenzohydrazide
CID 2119955
(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrolidine-2,5-dione
CID 1214367
tert-butyl N-[[(3R)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 92542330
2-methoxy-N'-[(3R)-1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7299451

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide?
The IUPAC name of N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide (CID 7643515) is N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide.
What is the SMILES notation for N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide?
The canonical SMILES for N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide is COc1ccc(C(=O)NN[C@H]2CC(=O)N(c3ccc4c(c3)OCCO4)C2=O)cc1.
What is the InChIKey of N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide?
The InChIKey is DNLIQCZJGDPSKG-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-27-14-5-2-12(3-6-14)19(25)22-21-15-11-18(24)23(20(15)26)13-4-7-16-17(10-13)29-9-8-28-16/h2-7,10,15,21H,8-9,11H2,1H3,(H,22,25)/t15-/m0/s1.
What are the key properties of N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide?
N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide has a molecular weight of 397.39 g/mol, XLogP of 1.03, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methoxybenzohydrazide is sourced from PubChem (CID 7643515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).