4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide

C20H18N4O6 — CID 108743913

IUPAC4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C20H18N4O6/c21-18(26)13-8-6-12(7-9-13)11-22-16(25)5-2-10-23-19(27)14-3-1-4-15(24(29)30)17(14)20(23)28/h1,3-4,6-9H,2,5,10-11H2,(H2,21,26)(H,22,25)
InChIKeyOAMKOMOBCVQDIN-UHFFFAOYSA-N
MW410.39 g/mol
LogP1.39
Rot. Bonds8

About 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide

4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide (PubChem CID 108743913) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide.

Molecular Properties

Compound Name4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
PubChem CID108743913
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide
SMILESNC(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1
InChIInChI=1S/C20H18N4O6/c21-18(26)13-8-6-12(7-9-13)11-22-16(25)5-2-10-23-19(27)14-3-1-4-15(24(29)30)17(14)20(23)28/h1,3-4,6-9H,2,5,10-11H2,(H2,21,26)(H,22,25)
InChIKeyOAMKOMOBCVQDIN-UHFFFAOYSA-N
XLogP1.39
TPSA152.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-methyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 3661576
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
N-[(2-methyl-1,3-thiazol-4-yl)methyl]-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 108737328
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472
N-(2-methoxyethyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19174378
N-cyclohexyl-4-(4-nitro-1,3-dioxoisoindol-2-yl)butanamide
CID 4108672
3-(4-nitro-1,3-dioxoisoindol-2-yl)-N-phenylpropanamide
CID 718182
N-(3-fluorophenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170181
N-(4-butylphenyl)-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 19170154
N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]-6-(4-nitro-1,3-dioxoisoindol-2-yl)hexanamide
CID 108737435
3-[[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]methyl]benzoic acid
CID 108745382
N-[[4-(4-fluorophenoxy)phenyl]methyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 26999144

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide?
The IUPAC name of 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide (CID 108743913) is 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide.
What is the SMILES notation for 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide?
The canonical SMILES for 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide is NC(=O)c1ccc(CNC(=O)CCCN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)cc1.
What is the InChIKey of 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide?
The InChIKey is OAMKOMOBCVQDIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6/c21-18(26)13-8-6-12(7-9-13)11-22-16(25)5-2-10-23-19(27)14-3-1-4-15(24(29)30)17(14)20(23)28/h1,3-4,6-9H,2,5,10-11H2,(H2,21,26)(H,22,25).
What are the key properties of 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide?
4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide has a molecular weight of 410.39 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]methyl]benzamide is sourced from PubChem (CID 108743913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).