2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one

C17H18N2O2 — CID 25266314

IUPAC2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)CN(c1ccc(N(C)C)cc1)C2=O
InChIInChI=1S/C17H18N2O2/c1-18(2)13-4-6-14(7-5-13)19-11-12-10-15(21-3)8-9-16(12)17(19)20/h4-10H,11H2,1-3H3
InChIKeyWJVZYWHRBDCMMB-UHFFFAOYSA-N
MW282.34 g/mol
LogP2.92
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one

2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one (PubChem CID 25266314) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one
PubChem CID25266314
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC Name2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one
SMILESCOc1ccc2c(c1)CN(c1ccc(N(C)C)cc1)C2=O
InChIInChI=1S/C17H18N2O2/c1-18(2)13-4-6-14(7-5-13)19-11-12-10-15(21-3)8-9-16(12)17(19)20/h4-10H,11H2,1-3H3
InChIKeyWJVZYWHRBDCMMB-UHFFFAOYSA-N
XLogP2.92
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

Nan 190
CID 4431
1-((4-Methoxyphenyl)methyl)-5-(trifluoromethoxy)-1H-indole-2,3-dione
CID 42633508
2-(4-Methoxyphenyl)-1H-isoindole-1,3(2H)-dione
CID 250687
2-(2-(4-hydroxyphenyl)ethyl)-5-methoxy-4-(pentylamino)-2,3-dihydro-1H-isoindol-1-one
CID 19363402
2-(4-Methoxy-phenyl)-2,3-dihydro-isoindol-1-one
CID 829359
4-methoxy-N-[4-(4-methyl-1-piperazinyl)phenyl]benzamide
CID 3154679
Amphotalide
CID 71806
3,4-dihydro-1(2H)-quinolinyl(4-methoxyphenyl)methanone
CID 710667
2-[2-(4-Aminophenyl)ethyl]-4,5-bispentyloxy-2,3-dihydroisoindol-1-one
CID 19363234
6-(4-(4-(2,3-dihydro-1H-inden-4-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069121
6-(4-(4-(1,3-Dihydroisobenzofuran-4-yl)piperazin-1-yl)butoxy)isoindolin-1-one
CID 25069122
2-[4-(dimethylamino)phenyl]-5-(2-fluoroethoxy)-3H-isoindol-1-one
CID 25242570

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one (CID 25266314) is 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one is COc1ccc2c(c1)CN(c1ccc(N(C)C)cc1)C2=O.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one?
The InChIKey is WJVZYWHRBDCMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c1-18(2)13-4-6-14(7-5-13)19-11-12-10-15(21-3)8-9-16(12)17(19)20/h4-10H,11H2,1-3H3.
What are the key properties of 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one?
2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one has a molecular weight of 282.34 g/mol, XLogP of 2.92, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-5-methoxy-3H-isoindol-1-one is sourced from PubChem (CID 25266314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).