N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C19H17N3O7 — CID 27173719

IUPACN-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccc(OCCNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C19H17N3O7/c1-28-12-5-7-13(8-6-12)29-10-9-20-16(23)11-21-18(24)14-3-2-4-15(22(26)27)17(14)19(21)25/h2-8H,9-11H2,1H3,(H,20,23)
InChIKeyHGMYSCHLVSINRE-UHFFFAOYSA-N
MW399.36 g/mol
LogP1.39
Rot. Bonds8

About N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 27173719) has the molecular formula C19H17N3O7 and a molecular weight of 399.36 g/mol. Its IUPAC name is N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID27173719
Molecular FormulaC19H17N3O7
Molecular Weight399.36 g/mol
Exact Mass399.11
IUPAC NameN-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCOc1ccc(OCCNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C19H17N3O7/c1-28-12-5-7-13(8-6-12)29-10-9-20-16(23)11-21-18(24)14-3-2-4-15(22(26)27)17(14)19(21)25/h2-8H,9-11H2,1H3,(H,20,23)
InChIKeyHGMYSCHLVSINRE-UHFFFAOYSA-N
XLogP1.39
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.36
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
N-(3-methoxyphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704946
2-(4-ethoxyphenoxy)ethyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3318330
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 26999144
N-[[4-(2-methoxyethylsulfamoyl)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 108735916
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
3-(4-fluoro-1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenoxy)ethyl]propanamide
CID 113202740
methyl 2-[4-[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]oxyphenyl]acetate
CID 4858491

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 27173719) is N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is COc1ccc(OCCNC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is HGMYSCHLVSINRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O7/c1-28-12-5-7-13(8-6-12)29-10-9-20-16(23)11-21-18(24)14-3-2-4-15(22(26)27)17(14)19(21)25/h2-8H,9-11H2,1H3,(H,20,23).
What are the key properties of N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 399.36 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenoxy)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 27173719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).