[2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C20H19N3O6 — CID 33067922

IUPAC[2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)CNC3=O)c2)cc1
InChIInChI=1S/C20H19N3O6/c1-28-16-7-5-15(6-8-16)22-17(24)12-29-19(26)14-4-2-3-13(9-14)11-23-18(25)10-21-20(23)27/h2-9H,10-12H2,1H3,(H,21,27)(H,22,24)
InChIKeyBTMBYCOLOATCBL-UHFFFAOYSA-N
MW397.39 g/mol
LogP1.54
Rot. Bonds7

About [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 33067922) has the molecular formula C20H19N3O6 and a molecular weight of 397.39 g/mol. Its IUPAC name is [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID33067922
Molecular FormulaC20H19N3O6
Molecular Weight397.39 g/mol
Exact Mass397.13
IUPAC Name[2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCOc1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)CNC3=O)c2)cc1
InChIInChI=1S/C20H19N3O6/c1-28-16-7-5-15(6-8-16)22-17(24)12-29-19(26)14-4-2-3-13(9-14)11-23-18(25)10-21-20(23)27/h2-9H,10-12H2,1H3,(H,21,27)(H,22,24)
InChIKeyBTMBYCOLOATCBL-UHFFFAOYSA-N
XLogP1.54
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Related Compounds

[2-(3-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33067811
[2-(2-benzylanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33068963
[2-(4-methoxyanilino)-2-oxoethyl] 3-(2,5-dioxopyrrolidin-1-yl)benzoate
CID 7204695
[4-(phenylcarbamoyl)phenyl]methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33076527
(7-methoxy-2-oxochromen-4-yl)methyl 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33070032
[2-(4-methoxyanilino)-2-oxoethyl] 3-acetamidobenzoate
CID 2582238
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517134
2-(2,6-dimethylphenoxy)-N-[3-[(2,5-dioxoimidazolidin-1-yl)methyl]phenyl]acetamide
CID 55617163
[2-(4-methoxyanilino)-2-oxoethyl] 3-methylsulfonylbenzoate
CID 2528834
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 27704240
[2-oxo-2-(4-phenylmethoxyanilino)ethyl] 3-methoxybenzoate
CID 7703196
(2-methoxy-2-oxoethyl) 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 16585574

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 33067922) is [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is COc1ccc(NC(=O)COC(=O)c2cccc(CN3C(=O)CNC3=O)c2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is BTMBYCOLOATCBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N3O6/c1-28-16-7-5-15(6-8-16)22-17(24)12-29-19(26)14-4-2-3-13(9-14)11-23-18(25)10-21-20(23)27/h2-9H,10-12H2,1H3,(H,21,27)(H,22,24).
What are the key properties of [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 397.39 g/mol, XLogP of 1.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 33067922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).