2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide

C24H27N3O4 — CID 46797351

IUPAC2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide
SMILESCCN(CC(=O)NC(C)C)C(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
InChIInChI=1S/C24H27N3O4/c1-6-26(13-21(28)25-14(2)3)22(29)17-9-10-18-19(12-17)24(31)27(23(18)30)20-11-15(4)7-8-16(20)5/h7-12,14H,6,13H2,1-5H3,(H,25,28)
InChIKeyINXBJWMUJRXLGC-UHFFFAOYSA-N
MW421.50 g/mol
LogP3.09
Rot. Bonds6

About 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide

2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide (PubChem CID 46797351) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide
PubChem CID46797351
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide
SMILESCCN(CC(=O)NC(C)C)C(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O
InChIInChI=1S/C24H27N3O4/c1-6-26(13-21(28)25-14(2)3)22(29)17-9-10-18-19(12-17)24(31)27(23(18)30)20-11-15(4)7-8-16(20)5/h7-12,14H,6,13H2,1-5H3,(H,25,28)
InChIKeyINXBJWMUJRXLGC-UHFFFAOYSA-N
XLogP3.09
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide?
The IUPAC name of 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide (CID 46797351) is 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide?
The canonical SMILES for 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide is CCN(CC(=O)NC(C)C)C(=O)c1ccc2c(c1)C(=O)N(c1cc(C)ccc1C)C2=O.
What is the InChIKey of 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide?
The InChIKey is INXBJWMUJRXLGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-6-26(13-21(28)25-14(2)3)22(29)17-9-10-18-19(12-17)24(31)27(23(18)30)20-11-15(4)7-8-16(20)5/h7-12,14H,6,13H2,1-5H3,(H,25,28).
What are the key properties of 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide?
2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylphenyl)-N-ethyl-1,3-dioxo-N-[2-oxo-2-(propan-2-ylamino)ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 46797351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).