3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

C20H26N4O6 — CID 145229590

IUPAC3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESCc1c(OCC(=O)NCCCCN)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C20H26N4O6/c1-13-14(20(29)24(12-25)15-7-8-17(26)23-19(15)28)5-4-6-16(13)30-11-18(27)22-10-3-2-9-21/h4-6,12,15H,2-3,7-11,21H2,1H3,(H,22,27)(H,23,26,28)
InChIKeyLHWDMWSTKUVTTG-UHFFFAOYSA-N
MW418.45 g/mol
LogP-0.37
Rot. Bonds10

About 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide

3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (PubChem CID 145229590) has the molecular formula C20H26N4O6 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.

Molecular Properties

Compound Name3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
PubChem CID145229590
Molecular FormulaC20H26N4O6
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
SMILESCc1c(OCC(=O)NCCCCN)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C20H26N4O6/c1-13-14(20(29)24(12-25)15-7-8-17(26)23-19(15)28)5-4-6-16(13)30-11-18(27)22-10-3-2-9-21/h4-6,12,15H,2-3,7-11,21H2,1H3,(H,22,27)(H,23,26,28)
InChIKeyLHWDMWSTKUVTTG-UHFFFAOYSA-N
XLogP-0.37
TPSA147.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 5-0.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[2-(oct-7-ynylamino)-2-oxoethoxy]benzamide
CID 168946490
N-(2,6-dioxopiperidin-3-yl)-3-fluoro-N-formyl-2-methylbenzamide
CID 154690274
3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-2-formylbenzamide
CID 121448796
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2,3-dimethylbenzamide;ethane
CID 163374446
3-[[(2E,4E)-6-amino-2,5-dimethylhexa-2,4-dienyl]amino]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide
CID 170384418
N-(11-aminoundecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide
CID 166910064
N-(4-aminobutyl)-2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]acetamide
CID 121439768
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-6-(2-oxoethoxy)benzamide
CID 145256134
N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methyl-3-[[4-[[4-(trifluoromethylsulfanyl)piperazin-1-yl]methyl]phenyl]methoxy]benzamide
CID 130312159
N-(10-aminodecyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;hydrochloride
CID 154612216
2-[3-[2-(2-aminoethoxy)ethoxy]propyl]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-6-methylbenzamide
CID 145381944
N-(4-aminobutyl)-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid
CID 121410950

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The IUPAC name of 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide (CID 145229590) is 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide.
What is the SMILES notation for 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The canonical SMILES for 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is Cc1c(OCC(=O)NCCCCN)cccc1C(=O)N(C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
The InChIKey is LHWDMWSTKUVTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N4O6/c1-13-14(20(29)24(12-25)15-7-8-17(26)23-19(15)28)5-4-6-16(13)30-11-18(27)22-10-3-2-9-21/h4-6,12,15H,2-3,7-11,21H2,1H3,(H,22,27)(H,23,26,28).
What are the key properties of 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide?
3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide has a molecular weight of 418.45 g/mol, XLogP of -0.37, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-aminobutylamino)-2-oxoethoxy]-N-(2,6-dioxopiperidin-3-yl)-N-formyl-2-methylbenzamide is sourced from PubChem (CID 145229590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).