N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide

C23H26N2O6 — CID 18758319

IUPACN-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CC(C)O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C23H26N2O6/c1-5-31-20-12-15(9-10-19(20)30-4)18(11-13(2)26)25-22(28)16-7-6-8-17(24-14(3)27)21(16)23(25)29/h6-10,12-13,18,26H,5,11H2,1-4H3,(H,24,27)
InChIKeyMQRUNQYIJQXVLP-UHFFFAOYSA-N
MW426.47 g/mol
LogP3.16
Rot. Bonds8

About N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide

N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide (PubChem CID 18758319) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
PubChem CID18758319
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC NameN-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
SMILESCCOc1cc(C(CC(C)O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC
InChIInChI=1S/C23H26N2O6/c1-5-31-20-12-15(9-10-19(20)30-4)18(11-13(2)26)25-22(28)16-7-6-8-17(24-14(3)27)21(16)23(25)29/h6-10,12-13,18,26H,5,11H2,1-4H3,(H,24,27)
InChIKeyMQRUNQYIJQXVLP-UHFFFAOYSA-N
XLogP3.16
TPSA105.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]isoindole-1,3-dione
CID 141117216
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] acetate
CID 86594096
N-[2-[cyano-(3-ethoxy-4-methoxyphenyl)methyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 67417651
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-[formyl(hydroxy)amino]propyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 22387259
2-chloro-N-[2-[(1R)-1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 66718506
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
CID 151632184
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
N-[1,3-dioxo-2-[(1S)-1,2,2-trideuterio-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]isoindol-4-yl]acetamide
CID 90049010
2-chloro-N-[2-[1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758373

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide?
The IUPAC name of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide (CID 18758319) is N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide.
What is the SMILES notation for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide?
The canonical SMILES for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide is CCOc1cc(C(CC(C)O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC.
What is the InChIKey of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide?
The InChIKey is MQRUNQYIJQXVLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-5-31-20-12-15(9-10-19(20)30-4)18(11-13(2)26)25-22(28)16-7-6-8-17(24-14(3)27)21(16)23(25)29/h6-10,12-13,18,26H,5,11H2,1-4H3,(H,24,27).
What are the key properties of N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide?
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide has a molecular weight of 426.47 g/mol, XLogP of 3.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide is sourced from PubChem (CID 18758319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).