N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide

C28H33N3O4 — CID 73293447

IUPACN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide
SMILESCCCCCCCCc1ccc(C(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C28H33N3O4/c1-2-3-4-5-6-7-9-19-12-14-20(15-13-19)26(33)29-23-11-8-10-21-22(23)18-31(28(21)35)24-16-17-25(32)30-27(24)34/h8,10-15,24H,2-7,9,16-18H2,1H3,(H,29,33)(H,30,32,34)
InChIKeyBXLYXOQLUUTSPK-UHFFFAOYSA-N
MW475.59 g/mol
LogP4.60
Rot. Bonds10

About N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide (PubChem CID 73293447) has the molecular formula C28H33N3O4 and a molecular weight of 475.59 g/mol. Its IUPAC name is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide.

Molecular Properties

Compound NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide
PubChem CID73293447
Molecular FormulaC28H33N3O4
Molecular Weight475.59 g/mol
Exact Mass475.25
IUPAC NameN-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide
SMILESCCCCCCCCc1ccc(C(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C28H33N3O4/c1-2-3-4-5-6-7-9-19-12-14-20(15-13-19)26(33)29-23-11-8-10-21-22(23)18-31(28(21)35)24-16-17-25(32)30-27(24)34/h8,10-15,24H,2-7,9,16-18H2,1H3,(H,29,33)(H,30,32,34)
InChIKeyBXLYXOQLUUTSPK-UHFFFAOYSA-N
XLogP4.60
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.59
LogP ≤ 54.60
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

N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]hexanamide
CID 134164434
icosyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 73294184
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-hydroxyacetamide
CID 155292309
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-6-hydroxyhexanamide
CID 155292313
4-[[4-(4-chlorobutoxy)phenyl]diazenyl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]benzamide
CID 175369968
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]hexanamide
CID 162700348
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-fluorobenzamide
CID 154810838
tert-butyl N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]carbamate
CID 130441784
(E)-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]but-2-enamide
CID 167989554
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-11-oxoundecanamide
CID 126719053
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]butanamide;hydrochloride
CID 155292281
4-amino-N-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]-4-oxobutyl]benzamide
CID 156882782

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide?
The IUPAC name of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide (CID 73293447) is N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide.
What is the SMILES notation for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide?
The canonical SMILES for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide is CCCCCCCCc1ccc(C(=O)Nc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide?
The InChIKey is BXLYXOQLUUTSPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-2-3-4-5-6-7-9-19-12-14-20(15-13-19)26(33)29-23-11-8-10-21-22(23)18-31(28(21)35)24-16-17-25(32)30-27(24)34/h8,10-15,24H,2-7,9,16-18H2,1H3,(H,29,33)(H,30,32,34).
What are the key properties of N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide?
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide has a molecular weight of 475.59 g/mol, XLogP of 4.60, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-4-octylbenzamide is sourced from PubChem (CID 73293447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).