2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

C23H28ClN3O7 — CID 139465974

IUPAC2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESO=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCOCCCCCl)c3C2=O)C(=O)N1
InChIInChI=1S/C23H28ClN3O7/c24-10-1-2-11-33-12-3-4-13-34-14-19(29)25-16-7-5-6-15-20(16)23(32)27(22(15)31)17-8-9-18(28)26-21(17)30/h5-7,17H,1-4,8-14H2,(H,25,29)(H,26,28,30)
InChIKeyAXGIDTLPQALZJO-UHFFFAOYSA-N
MW493.94 g/mol
LogP1.86
Rot. Bonds13

About 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide

2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 139465974) has the molecular formula C23H28ClN3O7 and a molecular weight of 493.94 g/mol. Its IUPAC name is 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound Name2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID139465974
Molecular FormulaC23H28ClN3O7
Molecular Weight493.94 g/mol
Exact Mass493.16
IUPAC Name2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
SMILESO=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCOCCCCCl)c3C2=O)C(=O)N1
InChIInChI=1S/C23H28ClN3O7/c24-10-1-2-11-33-12-3-4-13-34-14-19(29)25-16-7-5-6-15-20(16)23(32)27(22(15)31)17-8-9-18(28)26-21(17)30/h5-7,17H,1-4,8-14H2,(H,25,29)(H,26,28,30)
InChIKeyAXGIDTLPQALZJO-UHFFFAOYSA-N
XLogP1.86
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.94
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-(2-chloroethoxy)-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
CID 139466001
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-2-[4-(4-iodobutoxy)butoxy]acetamide
CID 139465973
2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
CID 139035832
3-[2-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
CID 155292409
3-[2-[2-[2-(2-chloroethoxy)ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
CID 155292408
2-[2-(6-azidohexoxy)ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide
CID 163335680
N-[2-[(3S)-2,6-dioxopiperidin-3-yl]-1,3-dioxoisoindol-4-yl]-2-methoxyacetamide;sulfane
CID 157200020
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]propanamide
CID 155292100
4-amino-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]butanamide
CID 155292086
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-5-hydroxypentanamide
CID 155292111
methyl 4-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]-4-oxobutanoate
CID 10134792
N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]-6-hydroxyhexanamide
CID 155292112

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide (CID 139465974) is 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is O=C1CCC(N2C(=O)c3cccc(NC(=O)COCCCCOCCCCCl)c3C2=O)C(=O)N1.
What is the InChIKey of 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is AXGIDTLPQALZJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O7/c24-10-1-2-11-33-12-3-4-13-34-14-19(29)25-16-7-5-6-15-20(16)23(32)27(22(15)31)17-8-9-18(28)26-21(17)30/h5-7,17H,1-4,8-14H2,(H,25,29)(H,26,28,30).
What are the key properties of 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide?
2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 493.94 g/mol, XLogP of 1.86, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chlorobutoxy)butoxy]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 139465974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).