2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione

C18H18N2O4 — CID 171988818

IUPAC2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
SMILESCOc1ccc(NCC(O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H18N2O4/c1-24-14-8-6-12(7-9-14)19-10-13(21)11-20-17(22)15-4-2-3-5-16(15)18(20)23/h2-9,13,19,21H,10-11H2,1H3
InChIKeyCBTWQPMELNXTIL-UHFFFAOYSA-N
MW326.35 g/mol
LogP1.76
Rot. Bonds6

About 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione

2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione (PubChem CID 171988818) has the molecular formula C18H18N2O4 and a molecular weight of 326.35 g/mol. Its IUPAC name is 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
PubChem CID171988818
Molecular FormulaC18H18N2O4
Molecular Weight326.35 g/mol
Exact Mass326.13
IUPAC Name2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione
SMILESCOc1ccc(NCC(O)CN2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C18H18N2O4/c1-24-14-8-6-12(7-9-14)19-10-13(21)11-20-17(22)15-4-2-3-5-16(15)18(20)23/h2-9,13,19,21H,10-11H2,1H3
InChIKeyCBTWQPMELNXTIL-UHFFFAOYSA-N
XLogP1.76
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-(3-anilino-2-hydroxypropyl)isoindole-1,3-dione
CID 45158358
2-[3-(4-bromoanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 15944902
2-[(2R)-3-(4-fluoroanilino)-2-hydroxypropyl]isoindole-1,3-dione
CID 177164418
2-[2-hydroxy-3-(4-methoxyphenoxy)propyl]isoindole-1,3-dione
CID 2880296
(2S)-1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
CID 1186401
1-(4-methoxyanilino)-3-phenothiazin-10-ylpropan-2-ol
CID 2897582
2-[[4-[(3-chloro-2-hydroxypropyl)amino]phenyl]methyl]isoindole-1,3-dione
CID 168638063
2-[(2S)-3-[4-[(2R)-3-(1,3-dioxoisoindol-2-yl)-2-hydroxypropoxy]phenoxy]-2-hydroxypropyl]isoindole-1,3-dione
CID 1102637
(2S)-3-(1,3-dioxoisoindol-2-yl)-2-(4-methoxyphenyl)propanoic acid
CID 102005725
1-(2,3-dimethylindol-1-yl)-3-(4-methoxyanilino)propan-2-ol
CID 2896322
2-[6-(1,3-dioxoisoindol-2-yl)-2,5-dihydroxyhexyl]isoindole-1,3-dione
CID 5232489
1-(4-methoxyanilino)-3-(4-methoxyphenoxy)propan-2-ol
CID 16800318

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione?
The IUPAC name of 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione (CID 171988818) is 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione?
The canonical SMILES for 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione is COc1ccc(NCC(O)CN2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione?
The InChIKey is CBTWQPMELNXTIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O4/c1-24-14-8-6-12(7-9-14)19-10-13(21)11-20-17(22)15-4-2-3-5-16(15)18(20)23/h2-9,13,19,21H,10-11H2,1H3.
What are the key properties of 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione?
2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione has a molecular weight of 326.35 g/mol, XLogP of 1.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxy-3-(4-methoxyanilino)propyl]isoindole-1,3-dione is sourced from PubChem (CID 171988818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).