2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione

C22H24N2O3 — CID 168516681

IUPAC2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C22H24N2O3/c25-21-19-7-3-4-8-20(19)22(26)24(21)17-9-11-18(12-10-17)27-16-15-23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyLAQIUFGUKZWYSG-UHFFFAOYSA-N
MW364.44 g/mol
LogP3.74
Rot. Bonds5

About 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione

2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione (PubChem CID 168516681) has the molecular formula C22H24N2O3 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
PubChem CID168516681
Molecular FormulaC22H24N2O3
Molecular Weight364.44 g/mol
Exact Mass364.18
IUPAC Name2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1c1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C22H24N2O3/c25-21-19-7-3-4-8-20(19)22(26)24(21)17-9-11-18(12-10-17)27-16-15-23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-16H2
InChIKeyLAQIUFGUKZWYSG-UHFFFAOYSA-N
XLogP3.74
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(4-phenylphenoxy)ethyl]piperidine
CID 58483683
2-phenyl-3-[4-(2-piperidin-1-ylethoxy)phenyl]inden-1-one
CID 10341464
2-[4-(2-piperidin-1-ylethoxy)phenyl]-3a,4,7,7a-tetrahydroisoindole-1,3-dione;hydrochloride
CID 23621349
2-[4-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]phenyl]isoindole-1,3-dione
CID 10323108
4-(1,3-dioxoisoindol-2-yl)-N-(2-piperidin-1-ylethyl)benzamide
CID 168519610
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
1,4-bis(2-phenoxyethyl)-1,4-diazepane
CID 58861609
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
4-[4-(2-piperidin-1-ylethoxy)phenyl]benzoic acid
CID 19085087
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
2-[4-(1,3-dioxoisoindol-2-yl)phenyl]isoindole-1,3-dione
CID 632686
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione (CID 168516681) is 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1c1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione?
The InChIKey is LAQIUFGUKZWYSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3/c25-21-19-7-3-4-8-20(19)22(26)24(21)17-9-11-18(12-10-17)27-16-15-23-13-5-1-2-6-14-23/h3-4,7-12H,1-2,5-6,13-16H2.
What are the key properties of 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione?
2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione has a molecular weight of 364.44 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(azepan-1-yl)ethoxy]phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168516681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).