methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate

C22H24N2O6 — CID 151632184

IUPACmethyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
SMILESCCOc1cc(C(CC(=O)OC)N2C(=O)c3cccc(NC)c3C2=O)ccc1OC
InChIInChI=1S/C22H24N2O6/c1-5-30-18-11-13(9-10-17(18)28-3)16(12-19(25)29-4)24-21(26)14-7-6-8-15(23-2)20(14)22(24)27/h6-11,16,23H,5,12H2,1-4H3
InChIKeyQQTFCNGEPWJHLG-UHFFFAOYSA-N
MW412.44 g/mol
LogP3.04
Rot. Bonds8

About methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate

methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate (PubChem CID 151632184) has the molecular formula C22H24N2O6 and a molecular weight of 412.44 g/mol. Its IUPAC name is methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
PubChem CID151632184
Molecular FormulaC22H24N2O6
Molecular Weight412.44 g/mol
Exact Mass412.16
IUPAC Namemethyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate
SMILESCCOc1cc(C(CC(=O)OC)N2C(=O)c3cccc(NC)c3C2=O)ccc1OC
InChIInChI=1S/C22H24N2O6/c1-5-30-18-11-13(9-10-17(18)28-3)16(12-19(25)29-4)24-21(26)14-7-6-8-15(23-2)20(14)22(24)27/h6-11,16,23H,5,12H2,1-4H3
InChIKeyQQTFCNGEPWJHLG-UHFFFAOYSA-N
XLogP3.04
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.44
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(3-ethoxy-4-methoxyphenyl)-N-hydroxy-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanamide
CID 142645659
methyl (3R)-3-(4-amino-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 146197051
ethyl (3S)-3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353207
ethyl 3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 151537307
methyl 3-[1,3-dioxo-4-[(2-phenylmethoxyacetyl)amino]isoindol-2-yl]-3-(3-ethoxy-4-methoxyphenyl)propanoate
CID 153353205
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] acetate
CID 86594096
N-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-hydroxybutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 18758319
2-[2-[1-(3-ethoxy-4-methoxyphenyl)-3-oxobutyl]-1,3-dioxoisoindol-4-yl]acetamide
CID 123222376
[[3-(4-acetamido-1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)propanoyl]amino] benzoate
CID 86594103
3-(1,3-dioxoisoindol-2-yl)-3-(3-ethoxy-4-methoxyphenyl)-N-hydroxypropanamide
CID 162114857
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 methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate?
The IUPAC name of methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate (CID 151632184) is methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate.
What is the SMILES notation for methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate?
The canonical SMILES for methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate is CCOc1cc(C(CC(=O)OC)N2C(=O)c3cccc(NC)c3C2=O)ccc1OC.
What is the InChIKey of methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate?
The InChIKey is QQTFCNGEPWJHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O6/c1-5-30-18-11-13(9-10-17(18)28-3)16(12-19(25)29-4)24-21(26)14-7-6-8-15(23-2)20(14)22(24)27/h6-11,16,23H,5,12H2,1-4H3.
What are the key properties of methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate?
methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate has a molecular weight of 412.44 g/mol, XLogP of 3.04, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-ethoxy-4-methoxyphenyl)-3-[4-(methylamino)-1,3-dioxoisoindol-2-yl]propanoate is sourced from PubChem (CID 151632184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).