2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide

C14H17N3O3 — CID 2084247

IUPAC2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide
SMILESCCCCNC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C14H17N3O3/c1-2-3-7-16-11(18)8-17-13(19)9-5-4-6-10(15)12(9)14(17)20/h4-6H,2-3,7-8,15H2,1H3,(H,16,18)
InChIKeyUMUWYMLVWRLKIU-UHFFFAOYSA-N
MW275.31 g/mol
LogP0.78
Rot. Bonds5

About 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide

2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide (PubChem CID 2084247) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide.

Molecular Properties

Compound Name2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide
PubChem CID2084247
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide
SMILESCCCCNC(=O)CN1C(=O)c2cccc(N)c2C1=O
InChIInChI=1S/C14H17N3O3/c1-2-3-7-16-11(18)8-17-13(19)9-5-4-6-10(15)12(9)14(17)20/h4-6H,2-3,7-8,15H2,1H3,(H,16,18)
InChIKeyUMUWYMLVWRLKIU-UHFFFAOYSA-N
XLogP0.78
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide?
The IUPAC name of 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide (CID 2084247) is 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide.
What is the SMILES notation for 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide?
The canonical SMILES for 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide is CCCCNC(=O)CN1C(=O)c2cccc(N)c2C1=O.
What is the InChIKey of 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide?
The InChIKey is UMUWYMLVWRLKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-3-7-16-11(18)8-17-13(19)9-5-4-6-10(15)12(9)14(17)20/h4-6H,2-3,7-8,15H2,1H3,(H,16,18).
What are the key properties of 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide?
2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide has a molecular weight of 275.31 g/mol, XLogP of 0.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-1,3-dioxoisoindol-2-yl)-N-butylacetamide is sourced from PubChem (CID 2084247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).