N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

C23H25N3O5 — CID 46823895

IUPACN-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)c1ccc(C(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)C)cc1
InChIInChI=1S/C23H25N3O5/c1-13(2)15-8-10-16(11-9-15)21(14(3)4)24-19(27)12-25-22(28)17-6-5-7-18(26(30)31)20(17)23(25)29/h5-11,13-14,21H,12H2,1-4H3,(H,24,27)
InChIKeyIDVBDDYLBNLRER-UHFFFAOYSA-N
MW423.47 g/mol
LogP3.83
Rot. Bonds7

About N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide

N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 46823895) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID46823895
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC NameN-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(C)c1ccc(C(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)C)cc1
InChIInChI=1S/C23H25N3O5/c1-13(2)15-8-10-16(11-9-15)21(14(3)4)24-19(27)12-25-22(28)17-6-5-7-18(26(30)31)20(17)23(25)29/h5-11,13-14,21H,12H2,1-4H3,(H,24,27)
InChIKeyIDVBDDYLBNLRER-UHFFFAOYSA-N
XLogP3.83
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 53.83
H-Bond Donors ≤ 51
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-[(2R)-5-methylhexan-2-yl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 8882023
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(3-propan-2-ylphenyl)acetamide
CID 24567329
N-acetyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 130441943
2-[[2-(4-nitro-1,3-dioxoisoindol-2-yl)acetyl]amino]-2-phenylacetamide
CID 55504954
N-butyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704808
2-(1-methylidene-3-oxoisoindol-2-yl)-N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]acetamide
CID 55495065
N-carbamoyl-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2704913
N-[2-(dimethylamino)ethyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 110839141
2-[2-[4-[(2R)-butan-2-yl]phenyl]-2-oxoethyl]-4-nitroisoindole-1,3-dione
CID 7563569
2-(4-nitro-1,3-dioxoisoindol-2-yl)-N-(1,2,4-triazol-4-yl)acetamide
CID 845890
N-(4-acetylphenyl)-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide
CID 2705004
2-(2,3-dimethylbut-2-enyl)-4-nitroisoindole-1,3-dione
CID 122210343

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide (CID 46823895) is N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is CC(C)c1ccc(C(NC(=O)CN2C(=O)c3cccc([N+](=O)[O-])c3C2=O)C(C)C)cc1.
What is the InChIKey of N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is IDVBDDYLBNLRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-13(2)15-8-10-16(11-9-15)21(14(3)4)24-19(27)12-25-22(28)17-6-5-7-18(26(30)31)20(17)23(25)29/h5-11,13-14,21H,12H2,1-4H3,(H,24,27).
What are the key properties of N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide?
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 423.47 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(4-nitro-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 46823895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).