[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

C22H24N2O9 — CID 27928656

IUPAC[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O9/c1-28-16-8-18(30-3)17(29-2)7-14(16)9-23-20(25)11-31-21(26)10-24-22(27)13-4-5-15-19(6-13)33-12-32-15/h4-8H,9-12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyAZHSHMGDJUSSHH-UHFFFAOYSA-N
MW460.44 g/mol
LogP1.03
Rot. Bonds10

About [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate

[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (PubChem CID 27928656) has the molecular formula C22H24N2O9 and a molecular weight of 460.44 g/mol. Its IUPAC name is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.

Molecular Properties

Compound Name[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
PubChem CID27928656
Molecular FormulaC22H24N2O9
Molecular Weight460.44 g/mol
Exact Mass460.15
IUPAC Name[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
SMILESCOc1cc(OC)c(OC)cc1CNC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C22H24N2O9/c1-28-16-8-18(30-3)17(29-2)7-14(16)9-23-20(25)11-31-21(26)10-24-22(27)13-4-5-15-19(6-13)33-12-32-15/h4-8H,9-12H2,1-3H3,(H,23,25)(H,24,27)
InChIKeyAZHSHMGDJUSSHH-UHFFFAOYSA-N
XLogP1.03
TPSA130.65 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate with MolForge

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Related Compounds

[2-[(2-methylphenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574216
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574255
N-[(2,5-dimethoxy-4-methylphenyl)methyl]-1,3-benzodioxole-5-carboxamide
CID 110794272
[2-oxo-2-(2,4,4-trimethylpentan-2-ylamino)ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 8574299
[2-(3-methylbutylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883172
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7882991
[2-(cyclopropylamino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883585
methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate;hydrochloride
CID 139769422
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 4789782
(5-acetyl-2-methoxyphenyl)methyl 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883151
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883000
[2-(4-chloroanilino)-2-oxoethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate
CID 7883658

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The IUPAC name of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate (CID 27928656) is [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate.
What is the SMILES notation for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The canonical SMILES for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is COc1cc(OC)c(OC)cc1CNC(=O)COC(=O)CNC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
The InChIKey is AZHSHMGDJUSSHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O9/c1-28-16-8-18(30-3)17(29-2)7-14(16)9-23-20(25)11-31-21(26)10-24-22(27)13-4-5-15-19(6-13)33-12-32-15/h4-8H,9-12H2,1-3H3,(H,23,25)(H,24,27).
What are the key properties of [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate?
[2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate has a molecular weight of 460.44 g/mol, XLogP of 1.03, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(2,4,5-trimethoxyphenyl)methylamino]ethyl] 2-(1,3-benzodioxole-5-carbonylamino)acetate is sourced from PubChem (CID 27928656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).