N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide

C18H17N3O4 — CID 67780753

IUPACN-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide
SMILESC=CN(CN1C(=O)c2ccccc2C1=O)C(=O)C(=C)N1CCCC1=O
InChIInChI=1S/C18H17N3O4/c1-3-19(16(23)12(2)20-10-6-9-15(20)22)11-21-17(24)13-7-4-5-8-14(13)18(21)25/h3-5,7-8H,1-2,6,9-11H2
InChIKeyKBLQMKAFWUKJKP-UHFFFAOYSA-N
MW339.35 g/mol
LogP1.35
Rot. Bonds5

About N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide

N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide (PubChem CID 67780753) has the molecular formula C18H17N3O4 and a molecular weight of 339.35 g/mol. Its IUPAC name is N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide
PubChem CID67780753
Molecular FormulaC18H17N3O4
Molecular Weight339.35 g/mol
Exact Mass339.12
IUPAC NameN-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide
SMILESC=CN(CN1C(=O)c2ccccc2C1=O)C(=O)C(=C)N1CCCC1=O
InChIInChI=1S/C18H17N3O4/c1-3-19(16(23)12(2)20-10-6-9-15(20)22)11-21-17(24)13-7-4-5-8-14(13)18(21)25/h3-5,7-8H,1-2,6,9-11H2
InChIKeyKBLQMKAFWUKJKP-UHFFFAOYSA-N
XLogP1.35
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 9363133
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (2R)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoate
CID 22748033
[1-(1,3-dioxoisoindol-2-yl)-3-(2,6-dioxopiperidin-1-yl)-2-methylpropan-2-yl] hydrogen carbonate
CID 175712941
1-(2-phenylacetyl)pyrrolidin-2-one
CID 13011419
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-methylacetamide
CID 12815728
1-[2-(1,3-dioxoisoindol-2-yl)ethyl]-3-(2-piperazin-1-ylethyl)urea
CID 108874901
N-[(2-oxopyrrolidin-1-yl)methyl]-N,4-diphenylbenzamide
CID 4682478
2-(1,3-dioxoisoindol-2-yl)-N-ethyl-N-prop-2-enylacetamide
CID 84558909
1-[(E)-3-phenylpent-2-enoyl]pyrrolidin-2-one
CID 13001699
2-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]isoindole-1,3-dione
CID 79390707
zinc bis(2-oxopyrrolidine-1-carboxylate)
CID 22183105
potassium 2-oxopyrrolidine-1-carboxylate
CID 23675141

Frequently Asked Questions

What is the IUPAC name of N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide?
The IUPAC name of N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide (CID 67780753) is N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide.
What is the SMILES notation for N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide?
The canonical SMILES for N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide is C=CN(CN1C(=O)c2ccccc2C1=O)C(=O)C(=C)N1CCCC1=O.
What is the InChIKey of N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide?
The InChIKey is KBLQMKAFWUKJKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O4/c1-3-19(16(23)12(2)20-10-6-9-15(20)22)11-21-17(24)13-7-4-5-8-14(13)18(21)25/h3-5,7-8H,1-2,6,9-11H2.
What are the key properties of N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide?
N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide has a molecular weight of 339.35 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1,3-dioxoisoindol-2-yl)methyl]-N-ethenyl-2-(2-oxopyrrolidin-1-yl)prop-2-enamide is sourced from PubChem (CID 67780753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).