3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C27H33N3O4 — CID 129236698

IUPAC3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCN(CC)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C27H33N3O4/c1-3-5-15-29(4-2)16-19-9-11-20(12-10-19)18-34-24-8-6-7-21-22(24)17-30(27(21)33)23-13-14-25(31)28-26(23)32/h6-12,23H,3-5,13-18H2,1-2H3,(H,28,31,32)
InChIKeyVYLHSNJUWMOTPS-UHFFFAOYSA-N
MW463.58 g/mol
LogP3.65
Rot. Bonds10

About 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 129236698) has the molecular formula C27H33N3O4 and a molecular weight of 463.58 g/mol. Its IUPAC name is 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID129236698
Molecular FormulaC27H33N3O4
Molecular Weight463.58 g/mol
Exact Mass463.25
IUPAC Name3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCCCCN(CC)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1
InChIInChI=1S/C27H33N3O4/c1-3-5-15-29(4-2)16-19-9-11-20(12-10-19)18-34-24-8-6-7-21-22(24)17-30(27(21)33)23-13-14-25(31)28-26(23)32/h6-12,23H,3-5,13-18H2,1-2H3,(H,28,31,32)
InChIKeyVYLHSNJUWMOTPS-UHFFFAOYSA-N
XLogP3.65
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.58
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[7-[[4-[2-(diethylamino)ethylsulfanylmethyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53353405
3-[7-[[4-[[2-cyclohexa-2,4-dien-1-yloxyethyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 163787120
3-[7-[[4-(bromomethyl)phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389196
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]-N,N-dipropylbenzamide;ethane;hydrate
CID 144735394
3-[7-[[6-(diethylaminomethyl)-1-benzothiophen-2-yl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 67334171
3-[7-[(4-methylsulfonylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 53354517
3-[7-[[4-[[methyl(2-morpholin-4-ylethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 58389274
4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxymethyl]benzoic acid
CID 171158489
(3S)-3-[7-[(4-methylphenyl)methoxy]-3-oxo-1H-isoindol-2-yl]azepane-2,7-dione
CID 155007600
3-(7-decoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-ethoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-heptoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-nonoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(7-octoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione;3-(3-oxo-7-undecoxy-1H-isoindol-2-yl)piperidine-2,6-dione
CID 159605896
3-[7-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154605417
3-[7-[[4-[5-(methylamino)hexyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 144735309

Frequently Asked Questions

What is the IUPAC name of 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 129236698) is 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CCCCN(CC)Cc1ccc(COc2cccc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1.
What is the InChIKey of 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VYLHSNJUWMOTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N3O4/c1-3-5-15-29(4-2)16-19-9-11-20(12-10-19)18-34-24-8-6-7-21-22(24)17-30(27(21)33)23-13-14-25(31)28-26(23)32/h6-12,23H,3-5,13-18H2,1-2H3,(H,28,31,32).
What are the key properties of 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 463.58 g/mol, XLogP of 3.65, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-[[4-[[butyl(ethyl)amino]methyl]phenyl]methoxy]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 129236698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).