[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate

C23H25N3O6 — CID 42928905

IUPAC[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate
SMILESCC(=O)N1CCCC(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)C1
InChIInChI=1S/C23H25N3O6/c1-15-10-11-19(20(13-15)26(30)31)24-22(28)21(17-7-4-3-5-8-17)32-23(29)18-9-6-12-25(14-18)16(2)27/h3-5,7-8,10-11,13,18,21H,6,9,12,14H2,1-2H3,(H,24,28)
InChIKeyRJRHOVKOSFUZDG-UHFFFAOYSA-N
MW439.47 g/mol
LogP3.38
Rot. Bonds6

About [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate

[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate (PubChem CID 42928905) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate
PubChem CID42928905
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate
SMILESCC(=O)N1CCCC(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)C1
InChIInChI=1S/C23H25N3O6/c1-15-10-11-19(20(13-15)26(30)31)24-22(28)21(17-7-4-3-5-8-17)32-23(29)18-9-6-12-25(14-18)16(2)27/h3-5,7-8,10-11,13,18,21H,6,9,12,14H2,1-2H3,(H,24,28)
InChIKeyRJRHOVKOSFUZDG-UHFFFAOYSA-N
XLogP3.38
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 53.38
H-Bond Donors ≤ 51
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'}

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Related Compounds

[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] cyclopentanecarboxylate
CID 7717469
[(1S)-2-(3,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-1-acetylpiperidine-3-carboxylate
CID 37167988
[(1S)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (3R)-1-acetylpiperidine-3-carboxylate
CID 37167913
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-methylpentanoate
CID 7847991
[2-(4-chloro-3-nitroanilino)-2-oxo-1-phenylethyl] 1-(4-bromo-2-methylbenzoyl)piperidine-3-carboxylate
CID 166352365
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 25352459
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 3-nitrobenzoate
CID 18229162
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1H-pyrrole-2-carboxylate
CID 8545711
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] furan-2-carboxylate
CID 7486666
[(1R)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 7775444
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 2-(2,4-dichlorophenyl)acetate
CID 5008262
[(1S)-2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 4-cyanobenzoate
CID 7716921

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate?
The IUPAC name of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate (CID 42928905) is [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate.
What is the SMILES notation for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate?
The canonical SMILES for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate is CC(=O)N1CCCC(C(=O)OC(C(=O)Nc2ccc(C)cc2[N+](=O)[O-])c2ccccc2)C1.
What is the InChIKey of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate?
The InChIKey is RJRHOVKOSFUZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-15-10-11-19(20(13-15)26(30)31)24-22(28)21(17-7-4-3-5-8-17)32-23(29)18-9-6-12-25(14-18)16(2)27/h3-5,7-8,10-11,13,18,21H,6,9,12,14H2,1-2H3,(H,24,28).
What are the key properties of [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate?
[2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 3.38, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-2-nitroanilino)-2-oxo-1-phenylethyl] 1-acetylpiperidine-3-carboxylate is sourced from PubChem (CID 42928905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).