ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate

C21H21N3O6 — CID 4590585

IUPACethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
SMILESCCOC(=O)NN(C(=O)c1ccccc1)C1CC(=O)N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C21H21N3O6/c1-3-30-21(28)22-24(19(26)14-8-5-4-6-9-14)17-13-18(25)23(20(17)27)15-10-7-11-16(12-15)29-2/h4-12,17H,3,13H2,1-2H3,(H,22,28)
InChIKeyZAYOPHBEKCGAET-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.13
Rot. Bonds5

About ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate

ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate (PubChem CID 4590585) has the molecular formula C21H21N3O6 and a molecular weight of 411.41 g/mol. Its IUPAC name is ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate.

Molecular Properties

Compound Nameethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
PubChem CID4590585
Molecular FormulaC21H21N3O6
Molecular Weight411.41 g/mol
Exact Mass411.14
IUPAC Nameethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate
SMILESCCOC(=O)NN(C(=O)c1ccccc1)C1CC(=O)N(c2cccc(OC)c2)C1=O
InChIInChI=1S/C21H21N3O6/c1-3-30-21(28)22-24(19(26)14-8-5-4-6-9-14)17-13-18(25)23(20(17)27)15-10-7-11-16(12-15)29-2/h4-12,17H,3,13H2,1-2H3,(H,22,28)
InChIKeyZAYOPHBEKCGAET-UHFFFAOYSA-N
XLogP2.13
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.13
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

4-methoxy-N-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-phenylacetyl)benzohydrazide
CID 3836875
N'-benzoyl-4-methoxy-N'-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3894788
N'-[2-(4-methoxyphenoxy)acetyl]-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3795627
N'-benzoyl-N'-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-nitrobenzohydrazide
CID 3294111
N'-benzoyl-N'-[1-(3,5-dimethylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3255352
N-[1-(4-fluorophenyl)-2,5-dioxopyrrolidin-3-yl]-4-methoxy-N'-(2-phenoxyacetyl)benzohydrazide
CID 3318387
2-fluoro-N'-(4-methoxybenzoyl)-N-[1-(3-methylphenyl)-2,5-dioxopyrrolidin-3-yl]benzohydrazide
CID 3975852
N-[1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-thiophen-2-ylacetyl)benzohydrazide
CID 3296136
N'-acetyl-N'-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-2-naphthalen-2-yloxyacetohydrazide
CID 3830816
N'-(2,5-dioxo-1-phenylpyrrolidin-3-yl)-N'-(4-methoxybenzoyl)-2-nitrobenzohydrazide
CID 4597658
N'-[(3S)-1-(4-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-propanoylpyridine-3-carbohydrazide
CID 2002874
N'-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]-N'-(2-methylbutanoyl)-2-nitrobenzohydrazide
CID 4528874

Frequently Asked Questions

What is the IUPAC name of ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The IUPAC name of ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate (CID 4590585) is ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate.
What is the SMILES notation for ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The canonical SMILES for ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate is CCOC(=O)NN(C(=O)c1ccccc1)C1CC(=O)N(c2cccc(OC)c2)C1=O.
What is the InChIKey of ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
The InChIKey is ZAYOPHBEKCGAET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O6/c1-3-30-21(28)22-24(19(26)14-8-5-4-6-9-14)17-13-18(25)23(20(17)27)15-10-7-11-16(12-15)29-2/h4-12,17H,3,13H2,1-2H3,(H,22,28).
What are the key properties of ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate?
ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate has a molecular weight of 411.41 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[benzoyl-[1-(3-methoxyphenyl)-2,5-dioxopyrrolidin-3-yl]amino]carbamate is sourced from PubChem (CID 4590585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).