[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

C22H24N2O7 — CID 45353701

IUPAC[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H24N2O7/c1-14(17-6-9-19-20(10-17)29-13-28-19)24-30-12-21(25)31-15(2)22(26)23-11-16-4-7-18(27-3)8-5-16/h4-10,15H,11-13H2,1-3H3,(H,23,26)/b24-14+
InChIKeyZFRCBDPHPIWDKL-ZVHZXABRSA-N
MW428.44 g/mol
LogP2.41
Rot. Bonds9

About [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate

[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (PubChem CID 45353701) has the molecular formula C22H24N2O7 and a molecular weight of 428.44 g/mol. Its IUPAC name is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.

Molecular Properties

Compound Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
PubChem CID45353701
Molecular FormulaC22H24N2O7
Molecular Weight428.44 g/mol
Exact Mass428.16
IUPAC Name[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate
SMILESCOc1ccc(CNC(=O)C(C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C22H24N2O7/c1-14(17-6-9-19-20(10-17)29-13-28-19)24-30-12-21(25)31-15(2)22(26)23-11-16-4-7-18(27-3)8-5-16/h4-10,15H,11-13H2,1-3H3,(H,23,26)/b24-14+
InChIKeyZFRCBDPHPIWDKL-ZVHZXABRSA-N
XLogP2.41
TPSA104.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate 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 [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The IUPAC name of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate (CID 45353701) is [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate.
What is the SMILES notation for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The canonical SMILES for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is COc1ccc(CNC(=O)C(C)OC(=O)CO/N=C(\C)c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
The InChIKey is ZFRCBDPHPIWDKL-ZVHZXABRSA-N. The full InChI is InChI=1S/C22H24N2O7/c1-14(17-6-9-19-20(10-17)29-13-28-19)24-30-12-21(25)31-15(2)22(26)23-11-16-4-7-18(27-3)8-5-16/h4-10,15H,11-13H2,1-3H3,(H,23,26)/b24-14+.
What are the key properties of [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate?
[1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate has a molecular weight of 428.44 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-[(E)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetate is sourced from PubChem (CID 45353701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).