N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C21H21N3O5 — CID 43025124

IUPACN-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H21N3O5/c1-3-14(2)22(12-15-8-5-4-6-9-15)18(25)13-23-20(26)16-10-7-11-17(24(28)29)19(16)21(23)27/h4-11,14H,3,12-13H2,1-2H3
InChIKeyJLDNJXBFCWVUAS-UHFFFAOYSA-N
MW395.42 g/mol
LogP3.02
Rot. Bonds7

About N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 43025124) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID43025124
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC NameN-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCCC(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O
InChIInChI=1S/C21H21N3O5/c1-3-14(2)22(12-15-8-5-4-6-9-15)18(25)13-23-20(26)16-10-7-11-17(24(28)29)19(16)21(23)27/h4-11,14H,3,12-13H2,1-2H3
InChIKeyJLDNJXBFCWVUAS-UHFFFAOYSA-N
XLogP3.02
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

N-benzyl-N-butan-2-yl-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 43025130
N-(1-cyclopropylethyl)-N-[(4-methoxyphenyl)methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 55551492
N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 7233500
[1-oxo-1-(2-phenylethylamino)propan-2-yl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 55419145
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563569
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide
CID 7563635
N-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2587912
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 43025124) is N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CCC(C)N(Cc1ccccc1)C(=O)CN1C(=O)c2cccc([N+](=O)[O-])c2C1=O.
What is the InChIKey of N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is JLDNJXBFCWVUAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-3-14(2)22(12-15-8-5-4-6-9-15)18(25)13-23-20(26)16-10-7-11-17(24(28)29)19(16)21(23)27/h4-11,14H,3,12-13H2,1-2H3.
What are the key properties of N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 395.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-butan-2-yl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 43025124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).