2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide

C23H25N3O5 — CID 108540451

IUPAC2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)COc3ccccc3)cc2C1=O
InChIInChI=1S/C23H25N3O5/c1-23(2,3)26-21(29)17-10-9-15(13-18(17)22(26)30)20(28)25-12-11-24-19(27)14-31-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyVDBLWPHYGSHSKR-UHFFFAOYSA-N
MW423.47 g/mol
LogP2.01
Rot. Bonds7

About 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide

2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide (PubChem CID 108540451) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide
PubChem CID108540451
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide
SMILESCC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)COc3ccccc3)cc2C1=O
InChIInChI=1S/C23H25N3O5/c1-23(2,3)26-21(29)17-10-9-15(13-18(17)22(26)30)20(28)25-12-11-24-19(27)14-31-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyVDBLWPHYGSHSKR-UHFFFAOYSA-N
XLogP2.01
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108539258
2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
CID 108540454
2-tert-butyl-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108538828
2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540464
4-tert-butyl-N-[2-[(2-phenoxyacetyl)amino]ethyl]benzamide
CID 108541991
4-methyl-N-[2-[(2-phenoxyacetyl)amino]ethyl]benzamide
CID 4615382
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
4-bromo-N-[2-[(2-phenoxyacetyl)amino]ethyl]benzamide
CID 38611489
N-[2-[[2-(4-methylphenoxy)acetyl]amino]ethyl]-4-phenylbenzamide
CID 108538441
phenyl N-[2-[(1,3-dioxo-2-propan-2-ylisoindole-5-carbonyl)amino]ethyl]carbamate
CID 108571775
2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide
CID 108540445
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-phenoxyacetyl)amino]ethyl]propanamide
CID 108540316

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide (CID 108540451) is 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide is CC(C)(C)N1C(=O)c2ccc(C(=O)NCCNC(=O)COc3ccccc3)cc2C1=O.
What is the InChIKey of 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide?
The InChIKey is VDBLWPHYGSHSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-23(2,3)26-21(29)17-10-9-15(13-18(17)22(26)30)20(28)25-12-11-24-19(27)14-31-16-7-5-4-6-8-16/h4-10,13H,11-12,14H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide?
2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide has a molecular weight of 423.47 g/mol, XLogP of 2.01, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 108540451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).