[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C19H23N3O7 — CID 27704396

IUPAC[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1
InChIInChI=1S/C19H23N3O7/c1-2-28-17(25)4-3-9-20-15(23)12-29-18(26)14-7-5-13(6-8-14)11-22-16(24)10-21-19(22)27/h5-8H,2-4,9-12H2,1H3,(H,20,23)(H,21,27)
InChIKeyGHLISVMRSPLTHM-UHFFFAOYSA-N
MW405.41 g/mol
LogP0.35
Rot. Bonds10

About [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 27704396) has the molecular formula C19H23N3O7 and a molecular weight of 405.41 g/mol. Its IUPAC name is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID27704396
Molecular FormulaC19H23N3O7
Molecular Weight405.41 g/mol
Exact Mass405.15
IUPAC Name[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESCCOC(=O)CCCNC(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1
InChIInChI=1S/C19H23N3O7/c1-2-28-17(25)4-3-9-20-15(23)12-29-18(26)14-7-5-13(6-8-14)11-22-16(24)10-21-19(22)27/h5-8H,2-4,9-12H2,1H3,(H,20,23)(H,21,27)
InChIKeyGHLISVMRSPLTHM-UHFFFAOYSA-N
XLogP0.35
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2-methoxy-2-oxoethyl) 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 16585574
2-chloroprop-2-enyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46691602
ethyl 4-[2-[4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoyl]oxyacetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 41470468
benzyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 17454076
(5-chlorothiophen-2-yl)methyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 71900069
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carboxylate
CID 16511089
2-O-[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56504972
[2-oxo-2-(propylamino)ethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
CID 7888225
2-(3-methylphenoxy)ethyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46688572
[2-(1,3-benzodioxol-5-ylamino)-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 27704240
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 5-bromopyridine-3-carboxylate
CID 2605977
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-chloro-1H-pyrrole-2-carboxylate
CID 18122897

Frequently Asked Questions

What is the IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 27704396) is [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is CCOC(=O)CCCNC(=O)COC(=O)c1ccc(CN2C(=O)CNC2=O)cc1.
What is the InChIKey of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is GHLISVMRSPLTHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O7/c1-2-28-17(25)4-3-9-20-15(23)12-29-18(26)14-7-5-13(6-8-14)11-22-16(24)10-21-19(22)27/h5-8H,2-4,9-12H2,1H3,(H,20,23)(H,21,27).
What are the key properties of [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 405.41 g/mol, XLogP of 0.35, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(4-ethoxy-4-oxobutyl)amino]-2-oxoethyl] 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 27704396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).