[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate

C18H24N2O9 — CID 35350220

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O9/c1-4-27-15-9-12(13(20(24)25)10-14(15)26-3)18(23)29-11-16(21)19-8-6-7-17(22)28-5-2/h9-10H,4-8,11H2,1-3H3,(H,19,21)
InChIKeyUZJRNSBANLWFJY-UHFFFAOYSA-N
MW412.40 g/mol
LogP1.62
Rot. Bonds12

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate (PubChem CID 35350220) has the molecular formula C18H24N2O9 and a molecular weight of 412.40 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
PubChem CID35350220
Molecular FormulaC18H24N2O9
Molecular Weight412.40 g/mol
Exact Mass412.15
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-]
InChIInChI=1S/C18H24N2O9/c1-4-27-15-9-12(13(20(24)25)10-14(15)26-3)18(23)29-11-16(21)19-8-6-7-17(22)28-5-2/h9-10H,4-8,11H2,1-3H3,(H,19,21)
InChIKeyUZJRNSBANLWFJY-UHFFFAOYSA-N
XLogP1.62
TPSA143.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.40
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-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

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate (CID 35350220) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate is CCOC(=O)CCCNC(=O)COC(=O)c1cc(OCC)c(OC)cc1[N+](=O)[O-].
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
The InChIKey is UZJRNSBANLWFJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O9/c1-4-27-15-9-12(13(20(24)25)10-14(15)26-3)18(23)29-11-16(21)19-8-6-7-17(22)28-5-2/h9-10H,4-8,11H2,1-3H3,(H,19,21).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate has a molecular weight of 412.40 g/mol, XLogP of 1.62, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-ethoxy-4-methoxy-2-nitrobenzoate is sourced from PubChem (CID 35350220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).