[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate

C24H21N3O6 — CID 30475432

IUPAC[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
SMILESCc1c(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O6/c1-16-19(12-7-13-21(16)27(31)32)25-23(29)15-33-24(30)18-10-5-6-11-20(18)26-22(28)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,25,29)(H,26,28)
InChIKeyODVQYYRWGVHMIX-UHFFFAOYSA-N
MW447.45 g/mol
LogP3.88
Rot. Bonds8

About [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate (PubChem CID 30475432) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate.

Molecular Properties

Compound Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
PubChem CID30475432
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
SMILESCc1c(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H21N3O6/c1-16-19(12-7-13-21(16)27(31)32)25-23(29)15-33-24(30)18-10-5-6-11-20(18)26-22(28)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,25,29)(H,26,28)
InChIKeyODVQYYRWGVHMIX-UHFFFAOYSA-N
XLogP3.88
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.88
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'}

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Related Compounds

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2116222
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,6-dichlorobenzoate
CID 2488818
N-[(2-methyl-3-nitrophenyl)carbamothioyl]-2-phenylacetamide
CID 916526
[2-(4-methylanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 17423024
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 3-(methylsulfonylmethyl)benzoate
CID 27749168
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-bromo-5-methoxybenzoate
CID 2524241
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276

Frequently Asked Questions

What is the IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The IUPAC name of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate (CID 30475432) is [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate.
What is the SMILES notation for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The canonical SMILES for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate is Cc1c(NC(=O)COC(=O)c2ccccc2NC(=O)Cc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
The InChIKey is ODVQYYRWGVHMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O6/c1-16-19(12-7-13-21(16)27(31)32)25-23(29)15-33-24(30)18-10-5-6-11-20(18)26-22(28)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,25,29)(H,26,28).
What are the key properties of [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate?
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate has a molecular weight of 447.45 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate is sourced from PubChem (CID 30475432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).