2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide

C24H27N3O4 — CID 108540464

IUPAC2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1C
InChIInChI=1S/C24H27N3O4/c1-14-6-7-16(12-15(14)2)20(28)25-10-11-26-21(29)17-8-9-18-19(13-17)23(31)27(22(18)30)24(3,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyRRNSIZQOBUSEDA-UHFFFAOYSA-N
MW421.50 g/mol
LogP2.86
Rot. Bonds5

About 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide

2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide (PubChem CID 108540464) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
PubChem CID108540464
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
SMILESCc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1C
InChIInChI=1S/C24H27N3O4/c1-14-6-7-16(12-15(14)2)20(28)25-10-11-26-21(29)17-8-9-18-19(13-17)23(31)27(22(18)30)24(3,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,28)(H,26,29)
InChIKeyRRNSIZQOBUSEDA-UHFFFAOYSA-N
XLogP2.86
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
CID 108540454
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108539258
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
2-tert-butyl-N-[2-[[2-(4-methoxyphenyl)acetyl]amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108538828
2-tert-butyl-1,3-dioxo-N-[2-[(2-phenoxyacetyl)amino]ethyl]isoindole-5-carboxamide
CID 108540451
2-tert-butyl-1,3-dioxo-N-[2-(oxolane-2-carbonylamino)ethyl]isoindole-5-carboxamide
CID 108540445
2-tert-butyl-N-[(4-carbamoylphenyl)methyl]-1,3-dioxoisoindole-5-carboxamide
CID 108766213
3,4-dimethyl-N-[2-[[4-(trifluoromethyl)benzoyl]amino]ethyl]benzamide
CID 108543008
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
2-methyl-N-[5-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]pentyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211222
2-tert-butyl-1,3-dioxo-N-[[3-[(2,2,2-trifluoroacetyl)amino]phenyl]methyl]isoindole-5-carboxamide
CID 108934447
3,4-dimethyl-N-[2-(propanoylamino)ethyl]benzamide
CID 108542747

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide (CID 108540464) is 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide is Cc1ccc(C(=O)NCCNC(=O)c2ccc3c(c2)C(=O)N(C(C)(C)C)C3=O)cc1C.
What is the InChIKey of 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide?
The InChIKey is RRNSIZQOBUSEDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-14-6-7-16(12-15(14)2)20(28)25-10-11-26-21(29)17-8-9-18-19(13-17)23(31)27(22(18)30)24(3,4)5/h6-9,12-13H,10-11H2,1-5H3,(H,25,28)(H,26,29).
What are the key properties of 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide?
2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide has a molecular weight of 421.50 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide is sourced from PubChem (CID 108540464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).