2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde

C23H33N3O6 — CID 142365328

IUPAC2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde
SMILESCN(Cc1cc(N2CC(OCCCOCCCO)C2)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C23H33N3O6/c1-25(21-6-7-22(29)24-23(21)30)13-18-12-19(5-4-17(18)16-28)26-14-20(15-26)32-11-3-10-31-9-2-8-27/h4-5,12,16,20-21,27H,2-3,6-11,13-15H2,1H3,(H,24,29,30)
InChIKeyGBPIYNRGIMDQJO-UHFFFAOYSA-N
MW447.53 g/mol
LogP0.73
Rot. Bonds13

About 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde (PubChem CID 142365328) has the molecular formula C23H33N3O6 and a molecular weight of 447.53 g/mol. Its IUPAC name is 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde.

Molecular Properties

Compound Name2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde
PubChem CID142365328
Molecular FormulaC23H33N3O6
Molecular Weight447.53 g/mol
Exact Mass447.24
IUPAC Name2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde
SMILESCN(Cc1cc(N2CC(OCCCOCCCO)C2)ccc1C=O)C1CCC(=O)NC1=O
InChIInChI=1S/C23H33N3O6/c1-25(21-6-7-22(29)24-23(21)30)13-18-12-19(5-4-17(18)16-28)26-14-20(15-26)32-11-3-10-31-9-2-8-27/h4-5,12,16,20-21,27H,2-3,6-11,13-15H2,1H3,(H,24,29,30)
InChIKeyGBPIYNRGIMDQJO-UHFFFAOYSA-N
XLogP0.73
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.53
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-hydroxybenzaldehyde;ethane
CID 166469610
3-[2-[2-[3-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]propoxy]ethoxy]ethoxy]propanoic acid
CID 167469905
2-(2,6-dioxopiperidin-3-yl)-5-[3-[3-(3-methoxypropoxy)propoxy]azetidin-1-yl]isoindole-1,3-dione
CID 134492958
N-(2,6-dioxopiperidin-3-yl)-2-formyl-N-methyl-5-[3-(2-oxoethyl)pyrrolidin-1-yl]benzamide
CID 174298906
tert-butyl 4-[[2-[4-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-formylphenyl]-2,7-diazaspiro[3.5]nonan-7-yl]methyl]piperidine-1-carboxylate
CID 167300759
6-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-2-[(1-methylpiperidin-4-yl)methyl]-1,3-dihydroisoindole-5-carbaldehyde
CID 156709745
tert-butyl 4-[4-[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]piperidine-1-carbonyl]piperidine-1-carboxylate
CID 172590476
tert-butyl 4-(3,4-diformylphenyl)piperazine-1-carboxylate;3-(dimethylamino)piperidine-2,6-dione
CID 178099863
4-[4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]piperazin-1-yl]-2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]benzaldehyde
CID 167479405
N-(2,6-dioxopiperidin-3-yl)-2-formyl-6-(5-hydroxypentyl)-N-methylbenzamide
CID 170109243
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-3-methylbenzaldehyde
CID 153393829
N-[[3-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-formylphenyl]methyl]-3-(2-hydroxyphenyl)prop-2-ynamide
CID 167288448

Frequently Asked Questions

What is the IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde?
The IUPAC name of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde (CID 142365328) is 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde.
What is the SMILES notation for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde?
The canonical SMILES for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde is CN(Cc1cc(N2CC(OCCCOCCCO)C2)ccc1C=O)C1CCC(=O)NC1=O.
What is the InChIKey of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde?
The InChIKey is GBPIYNRGIMDQJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N3O6/c1-25(21-6-7-22(29)24-23(21)30)13-18-12-19(5-4-17(18)16-28)26-14-20(15-26)32-11-3-10-31-9-2-8-27/h4-5,12,16,20-21,27H,2-3,6-11,13-15H2,1H3,(H,24,29,30).
What are the key properties of 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde?
2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde has a molecular weight of 447.53 g/mol, XLogP of 0.73, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[3-[3-(3-hydroxypropoxy)propoxy]azetidin-1-yl]benzaldehyde is sourced from PubChem (CID 142365328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).