5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C21H28N4O4 — CID 167717770

IUPAC5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(CCCCCCN)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H28N4O4/c1-24(11-5-3-2-4-10-22)13-14-6-7-15-16(12-14)21(29)25(20(15)28)17-8-9-18(26)23-19(17)27/h6-7,12,17H,2-5,8-11,13,22H2,1H3,(H,23,26,27)
InChIKeyJXHXBTFITPQXNT-UHFFFAOYSA-N
MW400.48 g/mol
LogP1.04
Rot. Bonds9

About 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 167717770) has the molecular formula C21H28N4O4 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

Compound Name5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
PubChem CID167717770
Molecular FormulaC21H28N4O4
Molecular Weight400.48 g/mol
Exact Mass400.21
IUPAC Name5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
SMILESCN(CCCCCCN)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C21H28N4O4/c1-24(11-5-3-2-4-10-22)13-14-6-7-15-16(12-14)21(29)25(20(15)28)17-8-9-18(26)23-19(17)27/h6-7,12,17H,2-5,8-11,13,22H2,1H3,(H,23,26,27)
InChIKeyJXHXBTFITPQXNT-UHFFFAOYSA-N
XLogP1.04
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-[3-(methylamino)propyl]amino]methyl]isoindole-1,3-dione
CID 167735217
3-[6-[[5-aminopentyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726969
5-(4-aminobutyl)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 163540718
5-[[[1-(aminomethyl)cyclopropyl]methyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739389
5-[[2-(azetidin-3-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167724564
5-[[[(2S)-1-aminopropan-2-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167739552
5-[5-aminopentyl(methyl)amino]-2-(2,6-dioxopiperidin-3-yl)-6-fluoroisoindole-1,3-dione
CID 171158312
5-[[2-(2-azabicyclo[3.1.1]heptan-1-yl)ethyl-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167721043
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-(2-oxo-2-piperazin-1-ylethyl)amino]methyl]isoindole-1,3-dione
CID 167720194
5-[[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167718447
5-butyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 157474778
5-(9-aminononylamino)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 162482502

Frequently Asked Questions

What is the IUPAC name of 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The IUPAC name of 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 167717770) is 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.
What is the SMILES notation for 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The canonical SMILES for 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CN(CCCCCCN)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
The InChIKey is JXHXBTFITPQXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O4/c1-24(11-5-3-2-4-10-22)13-14-6-7-15-16(12-14)21(29)25(20(15)28)17-8-9-18(26)23-19(17)27/h6-7,12,17H,2-5,8-11,13,22H2,1H3,(H,23,26,27).
What are the key properties of 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?
5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 400.48 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[6-aminohexyl(methyl)amino]methyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 167717770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).