ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate

C18H21N3O6 — CID 2574766

IUPACethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C18H21N3O6/c1-4-27-17(25)12-5-7-13(8-6-12)19-14(22)10-21-16(24)15(23)20(18(21)26)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,22)
InChIKeyUTMUIEUYWCDQPD-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.25
Rot. Bonds7

About ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate

ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate (PubChem CID 2574766) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
PubChem CID2574766
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Nameethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc1
InChIInChI=1S/C18H21N3O6/c1-4-27-17(25)12-5-7-13(8-6-12)19-14(22)10-21-16(24)15(23)20(18(21)26)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,22)
InChIKeyUTMUIEUYWCDQPD-UHFFFAOYSA-N
XLogP1.25
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate (CID 2574766) is ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)CN2C(=O)C(=O)N(CC(C)C)C2=O)cc1.
What is the InChIKey of ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
The InChIKey is UTMUIEUYWCDQPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-4-27-17(25)12-5-7-13(8-6-12)19-14(22)10-21-16(24)15(23)20(18(21)26)9-11(2)3/h5-8,11H,4,9-10H2,1-3H3,(H,19,22).
What are the key properties of ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate?
ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate has a molecular weight of 375.38 g/mol, XLogP of 1.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]amino]benzoate is sourced from PubChem (CID 2574766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).