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

C22H21N3O7 — CID 30394501

IUPAC[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C22H21N3O7/c1-13-5-8-16-17(10-13)22(29)24(21(16)28)9-3-4-20(27)32-12-19(26)23-15-7-6-14(2)18(11-15)25(30)31/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,26)
InChIKeyOOWUSVTYLKXBIE-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.77
Rot. Bonds8

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

[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (PubChem CID 30394501) has the molecular formula C22H21N3O7 and a molecular weight of 439.42 g/mol. Its IUPAC name is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
PubChem CID30394501
Molecular FormulaC22H21N3O7
Molecular Weight439.42 g/mol
Exact Mass439.14
IUPAC Name[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
SMILESCc1ccc2c(c1)C(=O)N(CCCC(=O)OCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C2=O
InChIInChI=1S/C22H21N3O7/c1-13-5-8-16-17(10-13)22(29)24(21(16)28)9-3-4-20(27)32-12-19(26)23-15-7-6-14(2)18(11-15)25(30)31/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,26)
InChIKeyOOWUSVTYLKXBIE-UHFFFAOYSA-N
XLogP2.77
TPSA135.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

[2-(3,5-dimethoxyanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 30394539
N-(3,4-dimethylphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27167782
[2-(butan-2-ylamino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816784
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-methylbenzoate
CID 2506662
[2-[2-(2-methylphenyl)ethylamino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 35183247
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 3-(5-methyl-1,3-dioxoisoindol-2-yl)propanoate
CID 30391713
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2,5-dimethylbenzoate
CID 2520076
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate
CID 46816700
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 3-(4-methoxyphenoxy)propanoate
CID 29143794
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]acetate
CID 2423184
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 4843748
N-(3,4-dimethoxyphenyl)-4-(5-methyl-1,3-dioxoisoindol-2-yl)butanamide
CID 27537877

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The IUPAC name of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate (CID 30394501) is [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate.
What is the SMILES notation for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The canonical SMILES for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is Cc1ccc2c(c1)C(=O)N(CCCC(=O)OCC(=O)Nc1ccc(C)c([N+](=O)[O-])c1)C2=O.
What is the InChIKey of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
The InChIKey is OOWUSVTYLKXBIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O7/c1-13-5-8-16-17(10-13)22(29)24(21(16)28)9-3-4-20(27)32-12-19(26)23-15-7-6-14(2)18(11-15)25(30)31/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,26).
What are the key properties of [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate?
[2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate has a molecular weight of 439.42 g/mol, XLogP of 2.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitroanilino)-2-oxoethyl] 4-(5-methyl-1,3-dioxoisoindol-2-yl)butanoate is sourced from PubChem (CID 30394501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).