4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione

C21H24N2O5 — CID 57042804

IUPAC4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione
SMILESCOc1ccc(C(CCO)N2C(=O)c3cccc(N)c3C2=O)cc1OC(C)C
InChIInChI=1S/C21H24N2O5/c1-12(2)28-18-11-13(7-8-17(18)27-3)16(9-10-24)23-20(25)14-5-4-6-15(22)19(14)21(23)26/h4-8,11-12,16,24H,9-10,22H2,1-3H3
InChIKeyYFVRGBBUVRFQLM-UHFFFAOYSA-N
MW384.43 g/mol
LogP2.78
Rot. Bonds7

About 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione

4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione (PubChem CID 57042804) has the molecular formula C21H24N2O5 and a molecular weight of 384.43 g/mol. Its IUPAC name is 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione.

Molecular Properties

Compound Name4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione
PubChem CID57042804
Molecular FormulaC21H24N2O5
Molecular Weight384.43 g/mol
Exact Mass384.17
IUPAC Name4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione
SMILESCOc1ccc(C(CCO)N2C(=O)c3cccc(N)c3C2=O)cc1OC(C)C
InChIInChI=1S/C21H24N2O5/c1-12(2)28-18-11-13(7-8-17(18)27-3)16(9-10-24)23-20(25)14-5-4-6-15(22)19(14)21(23)26/h4-8,11-12,16,24H,9-10,22H2,1-3H3
InChIKeyYFVRGBBUVRFQLM-UHFFFAOYSA-N
XLogP2.78
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.43
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione with MolForge

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Related Compounds

4-hydroxy-2-[3-hydroxy-1-(4-methoxy-3-propoxyphenyl)propyl]isoindole-1,3-dione
CID 56988950
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
4-amino-2-[1-(3-hydroxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 67976249
4-amino-2-[1-(4-methoxy-3-methylphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione
CID 159671413
2-[(1R)-4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
CID 58296024
2-[4-amino-1-(3,4-dimethoxyphenyl)butyl]-4-[3-(dimethylamino)propoxy]isoindole-1,3-dione
CID 67140204
2-[(1R)-1-(3,4-dimethoxyphenyl)-4-phenylmethoxybutyl]-4-hydroxyisoindole-1,3-dione
CID 58295861
2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-4-methylisoindole-1,3-dione
CID 19361840
4-[4-(4-cyclobutylpiperazin-1-yl)-1,3-dioxoisoindol-2-yl]-4-(3,4-dimethoxyphenyl)butanamide
CID 67140183
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376
acetyl acetate;4-amino-2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindole-1,3-dione;N-[2-[(1S)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide;methane;sulfane
CID 161488445
4-amino-2-pentan-2-ylisoindole-1,3-dione
CID 22492374

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione?
The IUPAC name of 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione (CID 57042804) is 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione.
What is the SMILES notation for 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione?
The canonical SMILES for 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione is COc1ccc(C(CCO)N2C(=O)c3cccc(N)c3C2=O)cc1OC(C)C.
What is the InChIKey of 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione?
The InChIKey is YFVRGBBUVRFQLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O5/c1-12(2)28-18-11-13(7-8-17(18)27-3)16(9-10-24)23-20(25)14-5-4-6-15(22)19(14)21(23)26/h4-8,11-12,16,24H,9-10,22H2,1-3H3.
What are the key properties of 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione?
4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione has a molecular weight of 384.43 g/mol, XLogP of 2.78, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-hydroxy-1-(4-methoxy-3-propan-2-yloxyphenyl)propyl]isoindole-1,3-dione is sourced from PubChem (CID 57042804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).