N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide

C22H25N3O6 — CID 51579469

IUPACN'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NN[C@H]2CC(=O)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H25N3O6/c1-12-6-7-16(13(2)8-12)25-19(26)11-15(22(25)28)23-24-21(27)14-9-17(29-3)20(31-5)18(10-14)30-4/h6-10,15,23H,11H2,1-5H3,(H,24,27)/t15-/m0/s1
InChIKeyPKEXJJMZFYZZNS-HNNXBMFYSA-N
MW427.46 g/mol
LogP1.90
Rot. Bonds7

About N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide

N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 51579469) has the molecular formula C22H25N3O6 and a molecular weight of 427.46 g/mol. Its IUPAC name is N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
PubChem CID51579469
Molecular FormulaC22H25N3O6
Molecular Weight427.46 g/mol
Exact Mass427.17
IUPAC NameN'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NN[C@H]2CC(=O)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC
InChIInChI=1S/C22H25N3O6/c1-12-6-7-16(13(2)8-12)25-19(26)11-15(22(25)28)23-24-21(27)14-9-17(29-3)20(31-5)18(10-14)30-4/h6-10,15,23H,11H2,1-5H3,(H,24,27)/t15-/m0/s1
InChIKeyPKEXJJMZFYZZNS-HNNXBMFYSA-N
XLogP1.90
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 51.90
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

3,4,5-trimethoxy-N'-[1-(5-methoxy-2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3435435
3,4-dimethoxy-N'-[(3R)-1-(2-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 2119915
N-[3-[[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-4-methoxyphenyl]acetamide
CID 7928181
4-[[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]-N-(4-methoxyphenyl)benzamide
CID 2427402
3-bromo-N'-[(3R)-1-(3-chloro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]-4-ethoxy-5-methoxybenzohydrazide
CID 2119964
3,4-dimethoxy-N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 7641357
N'-[1-(2-fluoro-4-methylphenyl)-2,5-dioxopyrrolidin-3-yl]pyridine-3-carbohydrazide
CID 43840997
tert-butyl N-[[1-(2,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
CID 45154684
1-(2,4-dimethylphenyl)-3-[4-(2-methoxyanilino)anilino]pyrrolidine-2,5-dione
CID 5174295
1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 3401252
(3R)-1-(2,4-dimethylphenyl)-3-(4-ethoxyanilino)pyrrolidine-2,5-dione
CID 2397103
N'-[1-(3,5-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]-3-methylbenzohydrazide
CID 4972953

Frequently Asked Questions

What is the IUPAC name of N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide (CID 51579469) is N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NN[C@H]2CC(=O)N(c3ccc(C)cc3C)C2=O)cc(OC)c1OC.
What is the InChIKey of N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is PKEXJJMZFYZZNS-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H25N3O6/c1-12-6-7-16(13(2)8-12)25-19(26)11-15(22(25)28)23-24-21(27)14-9-17(29-3)20(31-5)18(10-14)30-4/h6-10,15,23H,11H2,1-5H3,(H,24,27)/t15-/m0/s1.
What are the key properties of N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide?
N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 427.46 g/mol, XLogP of 1.90, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S)-1-(2,4-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 51579469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).