4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one

C19H29N3O5S — CID 175716605

IUPAC4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESNCCOCCOCCS(=O)(=O)c1cccc2c1CN(C1CCCNC1)C2=O
InChIInChI=1S/C19H29N3O5S/c20-6-8-26-9-10-27-11-12-28(24,25)18-5-1-4-16-17(18)14-22(19(16)23)15-3-2-7-21-13-15/h1,4-5,15,21H,2-3,6-14,20H2
InChIKeyOODTYWPXCLIEFD-UHFFFAOYSA-N
MW411.52 g/mol
LogP0.16
Rot. Bonds10

About 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one

4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one (PubChem CID 175716605) has the molecular formula C19H29N3O5S and a molecular weight of 411.52 g/mol. Its IUPAC name is 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one.

Molecular Properties

Compound Name4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one
PubChem CID175716605
Molecular FormulaC19H29N3O5S
Molecular Weight411.52 g/mol
Exact Mass411.18
IUPAC Name4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one
SMILESNCCOCCOCCS(=O)(=O)c1cccc2c1CN(C1CCCNC1)C2=O
InChIInChI=1S/C19H29N3O5S/c20-6-8-26-9-10-27-11-12-28(24,25)18-5-1-4-16-17(18)14-22(19(16)23)15-3-2-7-21-13-15/h1,4-5,15,21H,2-3,6-14,20H2
InChIKeyOODTYWPXCLIEFD-UHFFFAOYSA-N
XLogP0.16
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 175824867
4-[(4-chlorophenyl)methoxy]-2-piperidin-3-yl-3H-isoindol-1-one
CID 154000705
3-[7-(2-aminoethylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 151618379
4-fluoro-2-[(3R)-pyrrolidin-3-yl]-3H-isoindol-1-one;hydrochloride
CID 86276896
2-piperidin-3-yl-4-(pyridin-2-ylmethoxy)-3H-isoindol-1-one
CID 123315267
4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane
CID 174677393
3-[7-(aminomethylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 69327564
3-[7-(7-aminoheptylsulfonyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 150329418
2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfonyl]ethyl 4-methylbenzenesulfonate
CID 151394845
3-[7-[2-[3-(2-aminoethoxy)propoxy]ethylamino]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170396362
3-[7-[3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]propyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione;hydrochloride
CID 155292375
4-[2-[2-[2-[4-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethylsulfanyl]-2-piperidin-3-yl-3H-isoindol-1-one
CID 175851715

Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The IUPAC name of 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one (CID 175716605) is 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one.
What is the SMILES notation for 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The canonical SMILES for 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one is NCCOCCOCCS(=O)(=O)c1cccc2c1CN(C1CCCNC1)C2=O.
What is the InChIKey of 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one?
The InChIKey is OODTYWPXCLIEFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5S/c20-6-8-26-9-10-27-11-12-28(24,25)18-5-1-4-16-17(18)14-22(19(16)23)15-3-2-7-21-13-15/h1,4-5,15,21H,2-3,6-14,20H2.
What are the key properties of 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one?
4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one has a molecular weight of 411.52 g/mol, XLogP of 0.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-(2-aminoethoxy)ethoxy]ethylsulfonyl]-2-piperidin-3-yl-3H-isoindol-1-one is sourced from PubChem (CID 175716605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).