3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C20H28N4O3 — CID 167739807

IUPAC3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNCCCCN(C)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C20H28N4O3/c1-21-9-3-4-10-23(2)12-14-5-6-15-13-24(20(27)16(15)11-14)17-7-8-18(25)22-19(17)26/h5-6,11,17,21H,3-4,7-10,12-13H2,1-2H3,(H,22,25,26)
InChIKeySFFWRXXLEUTITJ-UHFFFAOYSA-N
MW372.47 g/mol
LogP0.88
Rot. Bonds8

About 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 167739807) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID167739807
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESCNCCCCN(C)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2
InChIInChI=1S/C20H28N4O3/c1-21-9-3-4-10-23(2)12-14-5-6-15-13-24(20(27)16(15)11-14)17-7-8-18(25)22-19(17)26/h5-6,11,17,21H,3-4,7-10,12-13H2,1-2H3,(H,22,25,26)
InChIKeySFFWRXXLEUTITJ-UHFFFAOYSA-N
XLogP0.88
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

3-[5-[[methyl-[3-(methylamino)propyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167717842
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-[3-(methylamino)propyl]amino]methyl]isoindole-1,3-dione
CID 167735217
3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]-1-methyl-1-[2-(methylamino)ethyl]urea;hydrochloride
CID 167986460
3-[6-[[5-aminopentyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167726969
3-[5-[[2,3-dihydro-1H-pyrrol-4-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167735955
3-[5-[[3-aminopropyl(ethyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167737014
3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 163614917
(3R)-3-(3-oxo-5-propyl-1H-isoindol-2-yl)piperidine-2,6-dione
CID 174302674
3-[5-(aminomethyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 118647025
3-[5-[[1-(methylamino)propan-2-ylamino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167733544
3-[5-[[2,3-dihydro-1H-isoindol-1-ylmethyl(methyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167740038
ethyl N-butoxy-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]carbamate
CID 170173295

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 167739807) is 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is CNCCCCN(C)Cc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2.
What is the InChIKey of 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SFFWRXXLEUTITJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-21-9-3-4-10-23(2)12-14-5-6-15-13-24(20(27)16(15)11-14)17-7-8-18(25)22-19(17)26/h5-6,11,17,21H,3-4,7-10,12-13H2,1-2H3,(H,22,25,26).
What are the key properties of 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 372.47 g/mol, XLogP of 0.88, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[methyl-[4-(methylamino)butyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 167739807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).