[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate

C23H21N3O5 — CID 7650375

IUPAC[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O5/c1-25(2)20-13-12-17(14-21(20)26(29)30)23(28)31-15-22(27)24-19-11-7-6-10-18(19)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyHPAUZZWPDHEQJD-UHFFFAOYSA-N
MW419.44 g/mol
LogP4.12
Rot. Bonds7

About [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate

[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate (PubChem CID 7650375) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate.

Molecular Properties

Compound Name[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
PubChem CID7650375
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
SMILESCN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C23H21N3O5/c1-25(2)20-13-12-17(14-21(20)26(29)30)23(28)31-15-22(27)24-19-11-7-6-10-18(19)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,27)
InChIKeyHPAUZZWPDHEQJD-UHFFFAOYSA-N
XLogP4.12
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 54.12
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'}

Analyze [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262008
[2-(2-methoxycarbonylanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7650552
[2-oxo-2-(2,3,4-trifluoroanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262000
[2-(4-acetamidoanilino)-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7262057
(3,3-dimethyl-2-oxobutyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7261937
benzyl 4-(dimethylamino)-3-nitrobenzoate
CID 7257310
[2-[(5-chloro-2-pyridinyl)amino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261686
[2-[(2,4-dimethylphenyl)carbamoylamino]-2-oxoethyl] 4-(dimethylamino)-3-nitrobenzoate
CID 7261672
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-amino-3-nitrobenzoate
CID 3255017
[2-oxo-2-(2-phenylanilino)ethyl] 3-phenoxybenzoate
CID 16521982
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820
(2-oxo-2-piperidin-1-ylethyl) 4-(dimethylamino)-3-nitrobenzoate
CID 7257339

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The IUPAC name of [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate (CID 7650375) is [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate.
What is the SMILES notation for [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The canonical SMILES for [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate is CN(C)c1ccc(C(=O)OCC(=O)Nc2ccccc2-c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
The InChIKey is HPAUZZWPDHEQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-25(2)20-13-12-17(14-21(20)26(29)30)23(28)31-15-22(27)24-19-11-7-6-10-18(19)16-8-4-3-5-9-16/h3-14H,15H2,1-2H3,(H,24,27).
What are the key properties of [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate?
[2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate has a molecular weight of 419.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2-phenylanilino)ethyl] 4-(dimethylamino)-3-nitrobenzoate is sourced from PubChem (CID 7650375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).