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

C22H23N3O6 — CID 5019234

IUPACN'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
SMILESCOc1ccc(OC)c(N2C(=O)CC(N(NC(=O)c3ccc(C)cc3)C(C)=O)C2=O)c1
InChIInChI=1S/C22H23N3O6/c1-13-5-7-15(8-6-13)21(28)23-25(14(2)26)18-12-20(27)24(22(18)29)17-11-16(30-3)9-10-19(17)31-4/h5-11,18H,12H2,1-4H3,(H,23,28)
InChIKeyPDAKCVJOUCMLPM-UHFFFAOYSA-N
MW425.44 g/mol
LogP1.84
Rot. Bonds5

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

N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide (PubChem CID 5019234) has the molecular formula C22H23N3O6 and a molecular weight of 425.44 g/mol. Its IUPAC name is N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide.

Molecular Properties

Compound NameN'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
PubChem CID5019234
Molecular FormulaC22H23N3O6
Molecular Weight425.44 g/mol
Exact Mass425.16
IUPAC NameN'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
SMILESCOc1ccc(OC)c(N2C(=O)CC(N(NC(=O)c3ccc(C)cc3)C(C)=O)C2=O)c1
InChIInChI=1S/C22H23N3O6/c1-13-5-7-15(8-6-13)21(28)23-25(14(2)26)18-12-20(27)24(22(18)29)17-11-16(30-3)9-10-19(17)31-4/h5-11,18H,12H2,1-4H3,(H,23,28)
InChIKeyPDAKCVJOUCMLPM-UHFFFAOYSA-N
XLogP1.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.44
LogP ≤ 51.84
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'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 4558905
N'-acetyl-N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2,2-diphenylacetohydrazide
CID 3749099
N'-(4-chlorobenzoyl)-N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 3983480
N'-acetyl-N'-[1-(3,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-nitrobenzohydrazide
CID 4022087
N'-acetyl-N'-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide
CID 5100494
3,4-dimethoxy-N'-[1-(4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylpropanoyl)benzohydrazide
CID 3425766
N'-benzoyl-4-methoxy-N'-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3894788
3-amino-1-(2,5-dimethoxyphenyl)pyrrolidine-2,5-dione
CID 82159648
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-[(2R)-2-methylbutanoyl]benzohydrazide
CID 27892722
N'-acetyl-N'-[1-(5-chloro-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-4-carbohydrazide
CID 3631876
N'-benzoyl-2-chloro-N-[1-(2-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3896161
N'-[1-(2-methoxy-5-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitro-N'-propanoylbenzohydrazide
CID 3322181

Frequently Asked Questions

What is the IUPAC name of N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide?
The IUPAC name of N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide (CID 5019234) is N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide.
What is the SMILES notation for N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide?
The canonical SMILES for N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide is COc1ccc(OC)c(N2C(=O)CC(N(NC(=O)c3ccc(C)cc3)C(C)=O)C2=O)c1.
What is the InChIKey of N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide?
The InChIKey is PDAKCVJOUCMLPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6/c1-13-5-7-15(8-6-13)21(28)23-25(14(2)26)18-12-20(27)24(22(18)29)17-11-16(30-3)9-10-19(17)31-4/h5-11,18H,12H2,1-4H3,(H,23,28).
What are the key properties of N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide?
N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide has a molecular weight of 425.44 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-acetyl-N'-[1-(2,5-dimethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-4-methylbenzohydrazide is sourced from PubChem (CID 5019234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).