[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate

C23H20N2O5 — CID 7382290

IUPAC[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N2O5/c1-16-19(11-7-13-21(16)25(28)29)23(27)30-15-22(26)24-20-12-6-5-10-18(20)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyPVGHIRNFMWVOMX-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.29
Rot. Bonds7

About [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate

[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 7382290) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID7382290
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C23H20N2O5/c1-16-19(11-7-13-21(16)25(28)29)23(27)30-15-22(26)24-20-12-6-5-10-18(20)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,24,26)
InChIKeyPVGHIRNFMWVOMX-UHFFFAOYSA-N
XLogP4.29
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.29
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'}

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Related Compounds

[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-[(2-phenylacetyl)amino]benzoate
CID 30475432
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-phenylmethoxybenzoate
CID 2116222
[2-[(2,3-dimethylphenyl)carbamoylamino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 27213810
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2-hydroxy-3-methylbenzoate
CID 2578045
[2-[2-(difluoromethoxy)anilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2119005
[2-(2,3-dimethyl-6-nitroanilino)-2-oxoethyl] 2-benzylbenzoate
CID 8752596
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 2-methyl-3-nitrobenzoate
CID 2403003
[2-(2-methylanilino)-2-oxoethyl] 2-benzylbenzoate
CID 2715820
[2-[2-(4-chlorophenyl)sulfanylanilino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2405189
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7794851
[2-(2-methyl-3-nitroanilino)-2-oxoethyl] 2,3-dimethoxybenzoate
CID 2528009

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 7382290) is [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)Nc2ccccc2Cc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is PVGHIRNFMWVOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-16-19(11-7-13-21(16)25(28)29)23(27)30-15-22(26)24-20-12-6-5-10-18(20)14-17-8-3-2-4-9-17/h2-13H,14-15H2,1H3,(H,24,26).
What are the key properties of [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 404.42 g/mol, XLogP of 4.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7382290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).