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

C18H21N3O6 — CID 7738355

IUPACethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate
SMILESCCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)OCC)C1=O
InChIInChI=1S/C18H21N3O6/c1-3-5-10-20-15(23)16(24)21(18(20)26)11-14(22)19-13-9-7-6-8-12(13)17(25)27-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,19,22)
InChIKeyLKDDMJVWZFUSNP-UHFFFAOYSA-N
MW375.38 g/mol
LogP1.39
Rot. Bonds8

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

ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate (PubChem CID 7738355) has the molecular formula C18H21N3O6 and a molecular weight of 375.38 g/mol. Its IUPAC name is ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate
PubChem CID7738355
Molecular FormulaC18H21N3O6
Molecular Weight375.38 g/mol
Exact Mass375.14
IUPAC Nameethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate
SMILESCCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)OCC)C1=O
InChIInChI=1S/C18H21N3O6/c1-3-5-10-20-15(23)16(24)21(18(20)26)11-14(22)19-13-9-7-6-8-12(13)17(25)27-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,19,22)
InChIKeyLKDDMJVWZFUSNP-UHFFFAOYSA-N
XLogP1.39
TPSA113.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 51.39
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 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate?
The IUPAC name of ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate (CID 7738355) is ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate.
What is the SMILES notation for ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate?
The canonical SMILES for ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate is CCCCN1C(=O)C(=O)N(CC(=O)Nc2ccccc2C(=O)OCC)C1=O.
What is the InChIKey of ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate?
The InChIKey is LKDDMJVWZFUSNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O6/c1-3-5-10-20-15(23)16(24)21(18(20)26)11-14(22)19-13-9-7-6-8-12(13)17(25)27-4-2/h6-9H,3-5,10-11H2,1-2H3,(H,19,22).
What are the key properties of ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate?
ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate has a molecular weight of 375.38 g/mol, XLogP of 1.39, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-butyl-2,4,5-trioxoimidazolidin-1-yl)acetyl]amino]benzoate is sourced from PubChem (CID 7738355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).