2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione

C21H22N2O3 — CID 168519606

IUPAC2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione
SMILESCOc1cccc(CCN2CCCC2)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O3/c1-26-18-10-6-7-15(11-14-22-12-4-5-13-22)19(18)23-20(24)16-8-2-3-9-17(16)21(23)25/h2-3,6-10H,4-5,11-14H2,1H3
InChIKeyULFDXSIIRVKAEI-UHFFFAOYSA-N
MW350.42 g/mol
LogP3.13
Rot. Bonds5

About 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione

2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione (PubChem CID 168519606) has the molecular formula C21H22N2O3 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione
PubChem CID168519606
Molecular FormulaC21H22N2O3
Molecular Weight350.42 g/mol
Exact Mass350.16
IUPAC Name2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione
SMILESCOc1cccc(CCN2CCCC2)c1N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H22N2O3/c1-26-18-10-6-7-15(11-14-22-12-4-5-13-22)19(18)23-20(24)16-8-2-3-9-17(16)21(23)25/h2-3,6-10H,4-5,11-14H2,1H3
InChIKeyULFDXSIIRVKAEI-UHFFFAOYSA-N
XLogP3.13
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 53.13
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

2-(2-methoxy-6-methylphenyl)isoindole-1,3-dione
CID 622512
1-[2-(2-methoxyphenyl)ethyl]piperidin-3-one
CID 83824146
dimethyl 1-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650177
1-[2-(2-ethoxyphenyl)ethyl]piperidine
CID 21117435
2-[4-[2-(2-methoxyphenyl)ethyl]piperazin-1-yl]ethanol
CID 94276618
1-[2-(2-methoxyphenyl)ethyl]pyrrolidin-3-one
CID 106260471
1-[2-(2-methoxyphenyl)ethyl]piperazine;dihydrochloride
CID 52983547
1-[2-(2-methoxyphenyl)ethyl]-4-(2-phenylethyl)piperazine;dihydrochloride
CID 155541951
6-(2-methoxyphenyl)-2-(2-piperidin-1-ylethyl)pyridazin-3-one
CID 7662869
3-(2-methoxyphenyl)-N-methyl-N-(2-piperidin-1-ylethyl)propanamide
CID 110753414
2-[(2-fluoro-3-methoxyphenyl)methyl]isoindole-1,3-dione
CID 59479327
4-[2-(2-methoxyphenyl)ethyl]piperazine-2,6-dione
CID 82118888

Frequently Asked Questions

What is the IUPAC name of 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione (CID 168519606) is 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione is COc1cccc(CCN2CCCC2)c1N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione?
The InChIKey is ULFDXSIIRVKAEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O3/c1-26-18-10-6-7-15(11-14-22-12-4-5-13-22)19(18)23-20(24)16-8-2-3-9-17(16)21(23)25/h2-3,6-10H,4-5,11-14H2,1H3.
What are the key properties of 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione?
2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione has a molecular weight of 350.42 g/mol, XLogP of 3.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methoxy-6-(2-pyrrolidin-1-ylethyl)phenyl]isoindole-1,3-dione is sourced from PubChem (CID 168519606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).