2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide

C21H28N4O5 — CID 126748370

IUPAC2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide
SMILESCCCCCN(C)C(=O)CC1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
InChIInChI=1S/C21H28N4O5/c1-4-5-6-9-24(2)17(26)11-21(19(28)22-20(29)23-21)13-25-12-14-7-8-15(30-3)10-16(14)18(25)27/h7-8,10H,4-6,9,11-13H2,1-3H3,(H2,22,23,28,29)
InChIKeyNBKOTDCAXZTNTP-UHFFFAOYSA-N
MW416.48 g/mol
LogP1.27
Rot. Bonds9

About 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide

2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide (PubChem CID 126748370) has the molecular formula C21H28N4O5 and a molecular weight of 416.48 g/mol. Its IUPAC name is 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide.

Molecular Properties

Compound Name2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide
PubChem CID126748370
Molecular FormulaC21H28N4O5
Molecular Weight416.48 g/mol
Exact Mass416.21
IUPAC Name2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide
SMILESCCCCCN(C)C(=O)CC1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O
InChIInChI=1S/C21H28N4O5/c1-4-5-6-9-24(2)17(26)11-21(19(28)22-20(29)23-21)13-25-12-14-7-8-15(30-3)10-16(14)18(25)27/h7-8,10H,4-6,9,11-13H2,1-3H3,(H2,22,23,28,29)
InChIKeyNBKOTDCAXZTNTP-UHFFFAOYSA-N
XLogP1.27
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.48
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-hexyl-2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]acetamide
CID 143512816
5-ethyl-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 75224389
5-[2-(4-benzylpiperidin-1-yl)-2-oxoethyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 59216674
5-[[4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]phenyl]methyl]-5-pentylimidazolidine-2,4-dione
CID 91395948
5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-phenylimidazolidine-2,4-dione
CID 46881522
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 143512854
5-[4-[hydroxy(methoxy)amino]phenyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 126748420
2-[(4S)-4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N,N-dipropyl-1-benzofuran-5-carboximidamide
CID 70232439
(3Z,5E)-5-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-2-methylidenehepta-3,5-dienoic acid
CID 126748391
N-[2-(diethylamino)ethyl]-N'-hydroxy-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-N-methylbenzenecarboximidamide
CID 75108216
N,N-diethyl-4-[2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]benzenecarboximidamide
CID 90788065
2-(hydroxymethyl)-6-methoxy-3H-isoindol-1-one
CID 70313346

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide?
The IUPAC name of 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide (CID 126748370) is 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide.
What is the SMILES notation for 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide?
The canonical SMILES for 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide is CCCCCN(C)C(=O)CC1(CN2Cc3ccc(OC)cc3C2=O)NC(=O)NC1=O.
What is the InChIKey of 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide?
The InChIKey is NBKOTDCAXZTNTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O5/c1-4-5-6-9-24(2)17(26)11-21(19(28)22-20(29)23-21)13-25-12-14-7-8-15(30-3)10-16(14)18(25)27/h7-8,10H,4-6,9,11-13H2,1-3H3,(H2,22,23,28,29).
What are the key properties of 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide?
2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide has a molecular weight of 416.48 g/mol, XLogP of 1.27, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]-N-methyl-N-pentylacetamide is sourced from PubChem (CID 126748370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).