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

C24H22N2O5 — CID 7382347

IUPAC[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c1-18-21(13-8-14-22(18)26(29)30)24(28)31-17-23(27)25(15-19-9-4-2-5-10-19)16-20-11-6-3-7-12-20/h2-14H,15-17H2,1H3
InChIKeyIOTYGIXGLYOCDT-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.29
Rot. Bonds8

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

[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (PubChem CID 7382347) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.

Molecular Properties

Compound Name[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
PubChem CID7382347
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
SMILESCc1c(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C24H22N2O5/c1-18-21(13-8-14-22(18)26(29)30)24(28)31-17-23(27)25(15-19-9-4-2-5-10-19)16-20-11-6-3-7-12-20/h2-14H,15-17H2,1H3
InChIKeyIOTYGIXGLYOCDT-UHFFFAOYSA-N
XLogP4.29
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.29
H-Bond Donors ≤ 50
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'}

Analyze [2-(dibenzylamino)-2-oxoethyl] 2-methyl-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-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564310
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
N-(3-aminopropyl)-N-benzyl-2-methyl-3-nitrobenzamide
CID 120649508
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-nitrobenzoate
CID 2619365
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2564276
[2-(2-benzylanilino)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7382290
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 5-chloro-2-nitrobenzoate
CID 9286230
[2-[benzyl(2-methoxyethyl)amino]-2-oxoethyl] 4-chloro-2-nitrobenzoate
CID 9015581
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 7795018
[2-(4-benzylpiperidin-1-yl)-2-oxoethyl] 2-methyl-3-nitrobenzoate
CID 2095975
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
[2-[benzyl(methyl)amino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2530827

Frequently Asked Questions

What is the IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The IUPAC name of [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate (CID 7382347) is [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate.
What is the SMILES notation for [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The canonical SMILES for [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is Cc1c(C(=O)OCC(=O)N(Cc2ccccc2)Cc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
The InChIKey is IOTYGIXGLYOCDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-18-21(13-8-14-22(18)26(29)30)24(28)31-17-23(27)25(15-19-9-4-2-5-10-19)16-20-11-6-3-7-12-20/h2-14H,15-17H2,1H3.
What are the key properties of [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate?
[2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate has a molecular weight of 418.45 g/mol, XLogP of 4.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dibenzylamino)-2-oxoethyl] 2-methyl-3-nitrobenzoate is sourced from PubChem (CID 7382347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).