2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride

C17H20ClN3O5 — CID 166064309

IUPAC2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride
SMILESCNCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl
InChIInChI=1S/C17H19N3O5.ClH/c1-18-7-2-8-25-10-3-4-11-12(9-10)17(24)20(16(11)23)13-5-6-14(21)19-15(13)22;/h3-4,9,13,18H,2,5-8H2,1H3,(H,19,21,22);1H
InChIKeyKHKYKVNIUUXECT-UHFFFAOYSA-N
MW381.82 g/mol
LogP0.50
Rot. Bonds6

About 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride

2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride (PubChem CID 166064309) has the molecular formula C17H20ClN3O5 and a molecular weight of 381.82 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride
PubChem CID166064309
Molecular FormulaC17H20ClN3O5
Molecular Weight381.82 g/mol
Exact Mass381.11
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride
SMILESCNCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl
InChIInChI=1S/C17H19N3O5.ClH/c1-18-7-2-8-25-10-3-4-11-12(9-10)17(24)20(16(11)23)13-5-6-14(21)19-15(13)22;/h3-4,9,13,18H,2,5-8H2,1H3,(H,19,21,22);1H
InChIKeyKHKYKVNIUUXECT-UHFFFAOYSA-N
XLogP0.50
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.82
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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)-5-[5-(methylamino)pentoxy]isoindole-1,3-dione;hydrochloride
CID 166064297
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 166064249
5-(2-chloroethoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 135147131
2-(2,6-dioxopiperidin-3-yl)-5-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]isoindole-1,3-dione
CID 156828351
2-(2,6-dioxopiperidin-3-yl)-5-(6-oxoheptoxy)isoindole-1,3-dione
CID 134489038
5-(3,3-difluorobutoxy)-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 167763432
5-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione;hydrochloride
CID 169449996
8-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyoctanal
CID 170704041
5-[5-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxypentoxy]pentanal
CID 134489138
5-[2-(azetidin-3-yloxy)ethoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 156867219
2-(2,6-dioxopiperidin-3-yl)-5-[(2R)-2-methylbutoxy]isoindole-1,3-dione
CID 156729159
2-(2,6-dioxopiperidin-3-yl)-5-[[methyl-[3-(methylamino)propyl]amino]methyl]isoindole-1,3-dione
CID 167735217

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride (CID 166064309) is 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride is CNCCCOc1ccc2c(c1)C(=O)N(C1CCC(=O)NC1=O)C2=O.Cl.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride?
The InChIKey is KHKYKVNIUUXECT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5.ClH/c1-18-7-2-8-25-10-3-4-11-12(9-10)17(24)20(16(11)23)13-5-6-14(21)19-15(13)22;/h3-4,9,13,18H,2,5-8H2,1H3,(H,19,21,22);1H.
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride?
2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride has a molecular weight of 381.82 g/mol, XLogP of 0.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-5-[3-(methylamino)propoxy]isoindole-1,3-dione;hydrochloride is sourced from PubChem (CID 166064309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).