N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

C20H18N4O7 — CID 24820027

IUPACN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H18N4O7/c1-22(10-17(25)21-12-3-6-14(31-2)7-4-12)18(26)11-23-19(27)15-8-5-13(24(29)30)9-16(15)20(23)28/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyOKUAAJODTPBWSW-UHFFFAOYSA-N
MW426.39 g/mol
LogP1.30
Rot. Bonds7

About N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 24820027) has the molecular formula C20H18N4O7 and a molecular weight of 426.39 g/mol. Its IUPAC name is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID24820027
Molecular FormulaC20H18N4O7
Molecular Weight426.39 g/mol
Exact Mass426.12
IUPAC NameN-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1
InChIInChI=1S/C20H18N4O7/c1-22(10-17(25)21-12-3-6-14(31-2)7-4-12)18(26)11-23-19(27)15-8-5-13(24(29)30)9-16(15)20(23)28/h3-9H,10-11H2,1-2H3,(H,21,25)
InChIKeyOKUAAJODTPBWSW-UHFFFAOYSA-N
XLogP1.30
TPSA139.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.39
LogP ≤ 51.30
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

(4S)-4-amino-5-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)-N-(4-phenoxyphenyl)pentanamide
CID 24901643
Methyl-carbamic acid 3-({ethyl-[5-(5-nitro-1,3-dioxo-1,3-dihydro-isoindol-2-yl)-pentyl]-amino}-methyl)-phenyl ester
CID 15157517
2-{2-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-6-nitro-3-phenyl-2,3-dihydro-isoindol-1-one
CID 10344744
3-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(4-methoxy-phenyl)-propionamide
CID 682229
N-[2-(4-Methoxy-phenyl)-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl]-acetamide
CID 656043
2-(4-Methoxyphenyl)-3-oxo-N-[4-(propan-2-YL)phenyl]-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990960
2-(4-Methoxyphenyl)-N-(4-methylphenyl)-3-oxo-2,3-dihydro-1H-isoindole-4-carboxamide
CID 15990962
N-(3-methoxyphenyl)-3-nitro-4-(pyrrolidin-1-yl)benzamide
CID 2943253
N-(1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)-2-(2-methoxyphenyl)acetamide
CID 2953904
3-{2-[4-(4-Methoxy-phenyl)-piperazin-1-yl]-ethyl}-2,3-dihydro-isoindol-1-one
CID 9906454
2-[(4-Methoxyphenyl)methyl]-5-nitroisoindole-1,3-dione
CID 16797324
2-(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-N-(2-methoxy-phenyl)-propionamide
CID 2787226

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 24820027) is N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is COc1ccc(NC(=O)CN(C)C(=O)CN2C(=O)c3ccc([N+](=O)[O-])cc3C2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is OKUAAJODTPBWSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O7/c1-22(10-17(25)21-12-3-6-14(31-2)7-4-12)18(26)11-23-19(27)15-8-5-13(24(29)30)9-16(15)20(23)28/h3-9H,10-11H2,1-2H3,(H,21,25).
What are the key properties of N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 426.39 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyanilino)-2-oxoethyl]-N-methyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 24820027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).