ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate

C24H25N3O5 — CID 41002049

IUPACethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C24H25N3O5/c1-4-12-26-20(22(29)27(24(26)31)19-11-6-8-16(3)13-19)15-21(28)25-18-10-7-9-17(14-18)23(30)32-5-2/h4,6-11,13-14,20H,1,5,12,15H2,2-3H3,(H,25,28)/t20-/m1/s1
InChIKeyVUKJIDNZHMTXHN-HXUWFJFHSA-N
MW435.48 g/mol
LogP3.52
Rot. Bonds8

About ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate

ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 41002049) has the molecular formula C24H25N3O5 and a molecular weight of 435.48 g/mol. Its IUPAC name is ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID41002049
Molecular FormulaC24H25N3O5
Molecular Weight435.48 g/mol
Exact Mass435.18
IUPAC Nameethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1
InChIInChI=1S/C24H25N3O5/c1-4-12-26-20(22(29)27(24(26)31)19-11-6-8-16(3)13-19)15-21(28)25-18-10-7-9-17(14-18)23(30)32-5-2/h4,6-11,13-14,20H,1,5,12,15H2,2-3H3,(H,25,28)/t20-/m1/s1
InChIKeyVUKJIDNZHMTXHN-HXUWFJFHSA-N
XLogP3.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.48
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-fluorophenyl)-2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetamide
CID 1256526
ethyl 3-[[2-[(4S)-3-[(4-fluorophenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284888
ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002056
ethyl 3-[[2-[(4S)-3-[(3-methoxyphenyl)methyl]-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002057
ethyl 3-[[2-[1-(3-methylphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 17118481
ethyl 3-[[2-[(4S)-1-(3-methylphenyl)-2,5-dioxo-3-(thiophen-2-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 41284880
N-(4-chlorophenyl)-2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetamide
CID 28874003
ethyl 3-[[2-[(4R)-3-cyclopentyl-1-(3-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002058
ethyl 4-[[2-[(4R)-1-(3-methylphenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 27136617
ethyl 3-[[2-[(4S)-3-[(4-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41284856
ethyl 3-[[2-[(4R)-3-[(3-methoxyphenyl)methyl]-2,5-dioxo-1-phenylimidazolidin-4-yl]acetyl]amino]benzoate
CID 41002054
ethyl 3-[[2-[(4S)-1-(3-methoxyphenyl)-2,5-dioxo-3-(pyridin-3-ylmethyl)imidazolidin-4-yl]acetyl]amino]benzoate
CID 28698571

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate (CID 41002049) is ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate is C=CCN1C(=O)N(c2cccc(C)c2)C(=O)[C@H]1CC(=O)Nc1cccc(C(=O)OCC)c1.
What is the InChIKey of ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is VUKJIDNZHMTXHN-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H25N3O5/c1-4-12-26-20(22(29)27(24(26)31)19-11-6-8-16(3)13-19)15-21(28)25-18-10-7-9-17(14-18)23(30)32-5-2/h4,6-11,13-14,20H,1,5,12,15H2,2-3H3,(H,25,28)/t20-/m1/s1.
What are the key properties of ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate?
ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 435.48 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 41002049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).