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

C18H23N3O4 — CID 108540454

IUPAC2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
SMILESCCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O
InChIInChI=1S/C18H23N3O4/c1-5-14(22)19-8-9-20-15(23)11-6-7-12-13(10-11)17(25)21(16(12)24)18(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyZMPGXZRWHKEGKJ-UHFFFAOYSA-N
MW345.40 g/mol
LogP1.34
Rot. Bonds5

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

2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide (PubChem CID 108540454) has the molecular formula C18H23N3O4 and a molecular weight of 345.40 g/mol. Its IUPAC name is 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide.

Molecular Properties

Compound Name2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
PubChem CID108540454
Molecular FormulaC18H23N3O4
Molecular Weight345.40 g/mol
Exact Mass345.17
IUPAC Name2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide
SMILESCCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O
InChIInChI=1S/C18H23N3O4/c1-5-14(22)19-8-9-20-15(23)11-6-7-12-13(10-11)17(25)21(16(12)24)18(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,19,22)(H,20,23)
InChIKeyZMPGXZRWHKEGKJ-UHFFFAOYSA-N
XLogP1.34
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.40
LogP ≤ 51.34
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-N-[2-[(3,4-dimethylbenzoyl)amino]ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108540464
N-[2-[(2-benzamidoacetyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108539258
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
N-[2-[(3-acetamidobenzoyl)amino]ethyl]-2-tert-butyl-1,3-dioxoisoindole-5-carboxamide
CID 108540436
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
2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108572001
2-tert-butyl-1,3-dioxoisoindole-5-carboxylate
CID 7013506
3,4-dimethyl-N-[2-(propanoylamino)ethyl]benzamide
CID 108542747
N-butyl-2-hydroxy-1,3-dioxoisoindole-5-carboxamide
CID 59622421
2-methyl-N-[5-[(2-methyl-1,3-dioxoisoindole-5-carbonyl)amino]pentyl]-1,3-dioxoisoindole-5-carboxamide
CID 169211222

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide?
The IUPAC name of 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide (CID 108540454) is 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide.
What is the SMILES notation for 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide?
The canonical SMILES for 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide is CCC(=O)NCCNC(=O)c1ccc2c(c1)C(=O)N(C(C)(C)C)C2=O.
What is the InChIKey of 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide?
The InChIKey is ZMPGXZRWHKEGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3O4/c1-5-14(22)19-8-9-20-15(23)11-6-7-12-13(10-11)17(25)21(16(12)24)18(2,3)4/h6-7,10H,5,8-9H2,1-4H3,(H,19,22)(H,20,23).
What are the key properties of 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide?
2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide has a molecular weight of 345.40 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,3-dioxo-N-[2-(propanoylamino)ethyl]isoindole-5-carboxamide is sourced from PubChem (CID 108540454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).