2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal

C21H28N2O7 — CID 142612079

IUPAC2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal
SMILESCCCC(C=O)N1C(=O)c2cccc(NCCOCCOCCOCC=O)c2C1=O
InChIInChI=1S/C21H28N2O7/c1-2-4-16(15-25)23-20(26)17-5-3-6-18(19(17)21(23)27)22-7-9-28-11-13-30-14-12-29-10-8-24/h3,5-6,8,15-16,22H,2,4,7,9-14H2,1H3
InChIKeyROAMLRCTKUZFAQ-UHFFFAOYSA-N
MW420.46 g/mol
LogP1.31
Rot. Bonds16

About 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal

2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal (PubChem CID 142612079) has the molecular formula C21H28N2O7 and a molecular weight of 420.46 g/mol. Its IUPAC name is 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal.

Molecular Properties

Compound Name2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal
PubChem CID142612079
Molecular FormulaC21H28N2O7
Molecular Weight420.46 g/mol
Exact Mass420.19
IUPAC Name2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal
SMILESCCCC(C=O)N1C(=O)c2cccc(NCCOCCOCCOCC=O)c2C1=O
InChIInChI=1S/C21H28N2O7/c1-2-4-16(15-25)23-20(26)17-5-3-6-18(19(17)21(23)27)22-7-9-28-11-13-30-14-12-29-10-8-24/h3,5-6,8,15-16,22H,2,4,7,9-14H2,1H3
InChIKeyROAMLRCTKUZFAQ-UHFFFAOYSA-N
XLogP1.31
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.46
LogP ≤ 51.31
H-Bond Donors ≤ 51
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-[1,3-dioxo-4-[2-(2-propoxyethoxy)ethylamino]isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155484544
2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
ethane;4-[4-(ethylamino)-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 171627716
N-methyl-4-(4-methyl-1,3-dioxoisoindol-2-yl)-5-oxopentanamide;1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]propane
CID 154659354
tert-butyl 3-[[2-[5-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoisoindol-4-yl]amino]propanoate
CID 167164151
4-[1,3-dioxo-4-[2-oxo-2-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethylamino]ethoxy]isoindol-2-yl]-N-methyl-5-oxopentanamide;formaldehyde
CID 145256247
4-[4-[2-(2-azaspiro[3.3]heptan-6-yl)ethylamino]-1,3-dioxoisoindol-2-yl]-N-methyl-5-oxopentanamide
CID 155752229
4-(4-hydroxy-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155715420
4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 154689661
3-[2-[2-[2-[[2-(2,6-dioxohexan-3-yl)-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethoxy]propanoic acid
CID 167071451
N-[2-[2-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]formamide
CID 155020195
N-[4-[[2-(5-formamidohex-5-en-2-yl)-1,3-dioxoisoindol-4-yl]amino]butyl]-2-[2-[2-[2-[4-(hydroxymethyl)phenoxy]ethoxy]ethoxy]ethoxy]acetamide
CID 170639881

Frequently Asked Questions

What is the IUPAC name of 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal?
The IUPAC name of 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal (CID 142612079) is 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal.
What is the SMILES notation for 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal?
The canonical SMILES for 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal is CCCC(C=O)N1C(=O)c2cccc(NCCOCCOCCOCC=O)c2C1=O.
What is the InChIKey of 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal?
The InChIKey is ROAMLRCTKUZFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O7/c1-2-4-16(15-25)23-20(26)17-5-3-6-18(19(17)21(23)27)22-7-9-28-11-13-30-14-12-29-10-8-24/h3,5-6,8,15-16,22H,2,4,7,9-14H2,1H3.
What are the key properties of 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal?
2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal has a molecular weight of 420.46 g/mol, XLogP of 1.31, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dioxo-4-[2-[2-[2-(2-oxoethoxy)ethoxy]ethoxy]ethylamino]isoindol-2-yl]pentanal is sourced from PubChem (CID 142612079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).