[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C22H21N3O6 — CID 46517172

IUPAC[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)NC1CCOc2ccccc21
InChIInChI=1S/C22H21N3O6/c26-19(24-17-8-9-30-18-7-2-1-6-16(17)18)13-31-21(28)15-5-3-4-14(10-15)12-25-20(27)11-23-22(25)29/h1-7,10,17H,8-9,11-13H2,(H,23,29)(H,24,26)
InChIKeyVMSOSCHETRWBRJ-UHFFFAOYSA-N
MW423.43 g/mol
LogP1.54
Rot. Bonds6

About [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 46517172) has the molecular formula C22H21N3O6 and a molecular weight of 423.43 g/mol. Its IUPAC name is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID46517172
Molecular FormulaC22H21N3O6
Molecular Weight423.43 g/mol
Exact Mass423.14
IUPAC Name[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)NC1CCOc2ccccc21
InChIInChI=1S/C22H21N3O6/c26-19(24-17-8-9-30-18-7-2-1-6-16(17)18)13-31-21(28)15-5-3-4-14(10-15)12-25-20(27)11-23-22(25)29/h1-7,10,17H,8-9,11-13H2,(H,23,29)(H,24,26)
InChIKeyVMSOSCHETRWBRJ-UHFFFAOYSA-N
XLogP1.54
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
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

N-[(4S)-3,4-dihydro-2H-chromen-4-yl]-3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzamide
CID 32754604
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517134
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-acetamidobenzoate
CID 17397287
[2-(2-benzylanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33068963
[2-(4-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33067922
[2-(3-methoxyanilino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 33067811
[2-[[(4S)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-2-carboxylate
CID 34430971
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31132723
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
CID 46607879
[2-[[(4R)-3,4-dihydro-2H-chromen-4-yl]amino]-2-oxoethyl] 3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoate
CID 39968423
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2-amino-3-chlorobenzoate
CID 24531312
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 2,4-difluorobenzoate
CID 46828809

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 46517172) is [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is O=C(COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)NC1CCOc2ccccc21.
What is the InChIKey of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is VMSOSCHETRWBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O6/c26-19(24-17-8-9-30-18-7-2-1-6-16(17)18)13-31-21(28)15-5-3-4-14(10-15)12-25-20(27)11-23-22(25)29/h1-7,10,17H,8-9,11-13H2,(H,23,29)(H,24,26).
What are the key properties of [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 423.43 g/mol, XLogP of 1.54, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 46517172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).