[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

C23H23N3O5 — CID 46517134

IUPAC[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)NC1CCCc2ccccc21
InChIInChI=1S/C23H23N3O5/c27-20(25-19-10-4-7-16-6-1-2-9-18(16)19)14-31-22(29)17-8-3-5-15(11-17)13-26-21(28)12-24-23(26)30/h1-3,5-6,8-9,11,19H,4,7,10,12-14H2,(H,24,30)(H,25,27)
InChIKeyAEOGDOCMKQKULG-UHFFFAOYSA-N
MW421.45 g/mol
LogP2.09
Rot. Bonds6

About [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate

[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (PubChem CID 46517134) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
PubChem CID46517134
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Name[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)NC1CCCc2ccccc21
InChIInChI=1S/C23H23N3O5/c27-20(25-19-10-4-7-16-6-1-2-9-18(16)19)14-31-22(29)17-8-3-5-15(11-17)13-26-21(28)12-24-23(26)30/h1-3,5-6,8-9,11,19H,4,7,10,12-14H2,(H,24,30)(H,25,27)
InChIKeyAEOGDOCMKQKULG-UHFFFAOYSA-N
XLogP2.09
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 46517172
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 2-benzyl-1,3-dioxoisoindole-5-carboxylate
CID 31132723
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-(methylsulfonylmethyl)benzoate
CID 46825843
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-bromobenzoate
CID 2363460
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] naphthalene-2-carboxylate
CID 16521508
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727233
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-phenoxybenzoate
CID 2511356
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-ethylbenzoate
CID 2606918
[2-oxo-2-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-(dimethylamino)benzoate
CID 6599950
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 4-aminobenzoate
CID 7780986
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3-nitrobenzoate
CID 2622405
[2-oxo-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]amino]ethyl] 3,4,5-trihydroxybenzoate
CID 2424708

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate (CID 46517134) is [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is O=C(COC(=O)c1cccc(CN2C(=O)CNC2=O)c1)NC1CCCc2ccccc21.
What is the InChIKey of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
The InChIKey is AEOGDOCMKQKULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O5/c27-20(25-19-10-4-7-16-6-1-2-9-18(16)19)14-31-22(29)17-8-3-5-15(11-17)13-26-21(28)12-24-23(26)30/h1-3,5-6,8-9,11,19H,4,7,10,12-14H2,(H,24,30)(H,25,27).
What are the key properties of [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate?
[2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate has a molecular weight of 421.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(1,2,3,4-tetrahydronaphthalen-1-ylamino)ethyl] 3-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 46517134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).