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'}

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Related Compounds

3-(2,4-Dioxo-1,3-diazinan-1-yl)-4-methylbenzoic acid
CID 139534352
Methyl 4-[[4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 4792670
Dimethyl 2-{[(dipropylamino)carbonothioyl]amino}terephthalate
CID 12005372
methyl 3-[3-(diethylamino)propyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate
CID 866393
4-[(2,4-Dioxo-1,3-diazaspiro[4.5]decan-3-yl)methyl]benzoic acid methyl ester
CID 2622544
Dimethyl 2-[(pyrrolidin-1-ylcarbonothioyl)amino]terephthalate
CID 1961811
2-[[(4-Methyl-1-piperazinyl)-sulfanylidenemethyl]amino]benzene-1,4-dicarboxylic acid dimethyl ester
CID 1830350
Methyl 3-(((propylamino)carbonyl)amino)benzoate
CID 2806332
Methyl 2-(pyrrolidine-1-carboxamido)benzoate
CID 972150
Methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 2083989
Dimethyl 2-(2-(benzyl(methyl)amino)acetamido)terephthalate
CID 2133553
Ethyl 4-{[(2,5-dioxo-1-imidazolidinyl)acetyl]amino}benzoate
CID 2151851

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).