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

C17H21N3O5 — CID 8819508

IUPACmethyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCN2C(=O)CN(C)C2=O)c1
InChIInChI=1S/C17H21N3O5/c1-11-6-7-12(16(23)25-3)9-13(11)18-14(21)5-4-8-20-15(22)10-19(2)17(20)24/h6-7,9H,4-5,8,10H2,1-3H3,(H,18,21)
InChIKeyKDUDDQMONBONNF-UHFFFAOYSA-N
MW347.37 g/mol
LogP1.39
Rot. Bonds6

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

methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate (PubChem CID 8819508) has the molecular formula C17H21N3O5 and a molecular weight of 347.37 g/mol. Its IUPAC name is methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate.

Molecular Properties

Compound Namemethyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate
PubChem CID8819508
Molecular FormulaC17H21N3O5
Molecular Weight347.37 g/mol
Exact Mass347.15
IUPAC Namemethyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate
SMILESCOC(=O)c1ccc(C)c(NC(=O)CCCN2C(=O)CN(C)C2=O)c1
InChIInChI=1S/C17H21N3O5/c1-11-6-7-12(16(23)25-3)9-13(11)18-14(21)5-4-8-20-15(22)10-19(2)17(20)24/h6-7,9H,4-5,8,10H2,1-3H3,(H,18,21)
InChIKeyKDUDDQMONBONNF-UHFFFAOYSA-N
XLogP1.39
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate?
The IUPAC name of methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate (CID 8819508) is methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate.
What is the SMILES notation for methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate?
The canonical SMILES for methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate is COC(=O)c1ccc(C)c(NC(=O)CCCN2C(=O)CN(C)C2=O)c1.
What is the InChIKey of methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate?
The InChIKey is KDUDDQMONBONNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O5/c1-11-6-7-12(16(23)25-3)9-13(11)18-14(21)5-4-8-20-15(22)10-19(2)17(20)24/h6-7,9H,4-5,8,10H2,1-3H3,(H,18,21).
What are the key properties of methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate?
methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate has a molecular weight of 347.37 g/mol, XLogP of 1.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-3-[4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoylamino]benzoate is sourced from PubChem (CID 8819508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).