N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide

C22H21N3O5 — CID 7563635

IUPACN-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC(=O)N(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H21N3O5/c26-19(24(15-8-3-1-4-9-15)16-10-5-2-6-11-16)14-23-21(27)17-12-7-13-18(25(29)30)20(17)22(23)28/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2
InChIKeyROLIFWUDLYTQMT-UHFFFAOYSA-N
MW407.43 g/mol
LogP3.56
Rot. Bonds5

About N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide

N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide (PubChem CID 7563635) has the molecular formula C22H21N3O5 and a molecular weight of 407.43 g/mol. Its IUPAC name is N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide.

Molecular Properties

Compound NameN-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide
PubChem CID7563635
Molecular FormulaC22H21N3O5
Molecular Weight407.43 g/mol
Exact Mass407.15
IUPAC NameN-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide
SMILESO=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC(=O)N(c1ccccc1)C1CCCCC1
InChIInChI=1S/C22H21N3O5/c26-19(24(15-8-3-1-4-9-15)16-10-5-2-6-11-16)14-23-21(27)17-12-7-13-18(25(29)30)20(17)22(23)28/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2
InChIKeyROLIFWUDLYTQMT-UHFFFAOYSA-N
XLogP3.56
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.43
LogP ≤ 53.56
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-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 43025124
N-[(1R)-1-cyclopropylethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 7233500
N-cyclopentyl-3-(4-nitro-1,3-dioxoisoindol-2-yl)propanamide
CID 110839559
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
[2-[methyl-(4-methylcyclohexyl)amino]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 8521777
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343
2-(anilinomethyl)-4-nitroisoindole-1,3-dione
CID 554533
phenacyl 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 3996140
N-[(1R)-2,3-dihydro-1H-inden-1-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 26202111
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-cyclohexyl-2-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-N-phenylacetamide
CID 98363739

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The IUPAC name of N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide (CID 7563635) is N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide.
What is the SMILES notation for N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The canonical SMILES for N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide is O=C1c2cccc([N+](=O)[O-])c2C(=O)N1CC(=O)N(c1ccccc1)C1CCCCC1.
What is the InChIKey of N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
The InChIKey is ROLIFWUDLYTQMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O5/c26-19(24(15-8-3-1-4-9-15)16-10-5-2-6-11-16)14-23-21(27)17-12-7-13-18(25(29)30)20(17)22(23)28/h1,3-4,7-9,12-13,16H,2,5-6,10-11,14H2.
What are the key properties of N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide?
N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide has a molecular weight of 407.43 g/mol, XLogP of 3.56, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylacetamide is sourced from PubChem (CID 7563635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).