[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

C23H24N2O7 — CID 30394539

IUPAC[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1cc(NC(=O)COC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc(OC)c1
InChIInChI=1S/C23H24N2O7/c1-14-6-7-18-19(9-14)23(29)25(22(18)28)8-4-5-21(27)32-13-20(26)24-15-10-16(30-2)12-17(11-15)31-3/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,24,26)
InChIKeyKPJCFWTUBNILTL-UHFFFAOYSA-N
MW440.45 g/mol
LogP2.57
Rot. Bonds9

About [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 30394539) has the molecular formula C23H24N2O7 and a molecular weight of 440.45 g/mol. Its IUPAC name is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID30394539
Molecular FormulaC23H24N2O7
Molecular Weight440.45 g/mol
Exact Mass440.16
IUPAC Name[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCOc1cc(NC(=O)COC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc(OC)c1
InChIInChI=1S/C23H24N2O7/c1-14-6-7-18-19(9-14)23(29)25(22(18)28)8-4-5-21(27)32-13-20(26)24-15-10-16(30-2)12-17(11-15)31-3/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,24,26)
InChIKeyKPJCFWTUBNILTL-UHFFFAOYSA-N
XLogP2.57
TPSA111.24 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.57
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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394501
[2-(butan-2-ylamino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816784
N-[(3,5-dimethoxyphenyl)methyl]-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 55577207
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816700
N-(3-methoxyphenyl)-3-(5-methyl-1,3-dioxoisoindol-2-yl)propanamide
CID 30426218
N-methoxy-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 33101149
N-(3,4-dimethoxyphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27537877
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35183247
(1,3-dioxoisoindol-2-yl)methyl 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816811
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30391713
N-(3,4-dimethylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27167782
[2-oxo-2-[4-(propanoylamino)phenyl]ethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30392382

Frequently Asked Questions

What is the IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (CID 30394539) is [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is COc1cc(NC(=O)COC(=O)CCCN2C(=O)c3ccc(C)cc3C2=O)cc(OC)c1.
What is the InChIKey of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is KPJCFWTUBNILTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O7/c1-14-6-7-18-19(9-14)23(29)25(22(18)28)8-4-5-21(27)32-13-20(26)24-15-10-16(30-2)12-17(11-15)31-3/h6-7,9-12H,4-5,8,13H2,1-3H3,(H,24,26).
What are the key properties of [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 440.45 g/mol, XLogP of 2.57, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 30394539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).