[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

C20H23N3O7 — CID 7752196

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)cc1OCC
InChIInChI=1S/C20H23N3O7/c1-4-28-17-9-6-13(10-18(17)29-5-2)22-19(24)12-30-20(25)15-11-14(23(26)27)7-8-16(15)21-3/h6-11,21H,4-5,12H2,1-3H3,(H,22,24)
InChIKeyUTAUGVCNQYLFEN-UHFFFAOYSA-N
MW417.42 g/mol
LogP3.23
Rot. Bonds10

About [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate

[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (PubChem CID 7752196) has the molecular formula C20H23N3O7 and a molecular weight of 417.42 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
PubChem CID7752196
Molecular FormulaC20H23N3O7
Molecular Weight417.42 g/mol
Exact Mass417.15
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
SMILESCCOc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)cc1OCC
InChIInChI=1S/C20H23N3O7/c1-4-28-17-9-6-13(10-18(17)29-5-2)22-19(24)12-30-20(25)15-11-14(23(26)27)7-8-16(15)21-3/h6-11,21H,4-5,12H2,1-3H3,(H,22,24)
InChIKeyUTAUGVCNQYLFEN-UHFFFAOYSA-N
XLogP3.23
TPSA129.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.42
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-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-(3-bromoanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752239
[2-oxo-2-[4-(trifluoromethoxy)anilino]ethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752228
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 35484004
[2-(2,4-dimethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752027
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-propoxybenzoate
CID 7556829
[2-(4-nitroanilino)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903841
[2-(2,3-dimethylanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752230
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-amino-4-nitrobenzoate
CID 7149110
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 71905011
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,4-dimethylbenzoate
CID 7796100
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate (CID 7752196) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is CCOc1ccc(NC(=O)COC(=O)c2cc([N+](=O)[O-])ccc2NC)cc1OCC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
The InChIKey is UTAUGVCNQYLFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O7/c1-4-28-17-9-6-13(10-18(17)29-5-2)22-19(24)12-30-20(25)15-11-14(23(26)27)7-8-16(15)21-3/h6-11,21H,4-5,12H2,1-3H3,(H,22,24).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate has a molecular weight of 417.42 g/mol, XLogP of 3.23, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate is sourced from PubChem (CID 7752196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).