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

C22H26N2O9 — CID 35484004

IUPAC[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccc(OCC)c(OCC)c2)cc1OC
InChIInChI=1S/C22H26N2O9/c1-5-30-17-9-8-14(10-19(17)31-6-2)23-21(25)13-33-22(26)15-11-18(29-4)20(32-7-3)12-16(15)24(27)28/h8-12H,5-7,13H2,1-4H3,(H,23,25)
InChIKeyFAXBEVCQQYHZCR-UHFFFAOYSA-N
MW462.46 g/mol
LogP3.60
Rot. Bonds12

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

[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (PubChem CID 35484004) has the molecular formula C22H26N2O9 and a molecular weight of 462.46 g/mol. Its IUPAC name is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
PubChem CID35484004
Molecular FormulaC22H26N2O9
Molecular Weight462.46 g/mol
Exact Mass462.16
IUPAC Name[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccc(OCC)c(OCC)c2)cc1OC
InChIInChI=1S/C22H26N2O9/c1-5-30-17-9-8-14(10-19(17)31-6-2)23-21(25)13-33-22(26)15-11-18(29-4)20(32-7-3)12-16(15)24(27)28/h8-12H,5-7,13H2,1-4H3,(H,23,25)
InChIKeyFAXBEVCQQYHZCR-UHFFFAOYSA-N
XLogP3.60
TPSA135.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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] 4-ethoxy-5-methoxy-2-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-fluoroanilino)-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 8666441
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9125242
[2-(2-bromoanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 55404866
[2-(3-methoxyanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2488752
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate
CID 9124883
[2-(3-chloro-4-fluoroanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615354
[2-[4-[(2S)-butan-2-yl]anilino]-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615459
[2-(3,5-dimethylanilino)-2-oxoethyl] 4,5-dimethoxy-2-nitrobenzoate
CID 2615434
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-methoxybenzoate
CID 7485668
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2,5-dimethoxybenzoate
CID 7487592
[2-(3,4-diethoxyanilino)-2-oxoethyl] 2-(methylamino)-5-nitrobenzoate
CID 7752196
[2-[[4-(4-methylphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
CID 35350202

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The IUPAC name of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate (CID 35484004) is [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is CCOc1cc([N+](=O)[O-])c(C(=O)OCC(=O)Nc2ccc(OCC)c(OCC)c2)cc1OC.
What is the InChIKey of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
The InChIKey is FAXBEVCQQYHZCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O9/c1-5-30-17-9-8-14(10-19(17)31-6-2)23-21(25)13-33-22(26)15-11-18(29-4)20(32-7-3)12-16(15)24(27)28/h8-12H,5-7,13H2,1-4H3,(H,23,25).
What are the key properties of [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate?
[2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate has a molecular weight of 462.46 g/mol, XLogP of 3.60, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-diethoxyanilino)-2-oxoethyl] 4-ethoxy-5-methoxy-2-nitrobenzoate is sourced from PubChem (CID 35484004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).