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

C23H23N3O5 — CID 7326054

IUPACmethyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H23N3O5/c1-4-13-25-19(21(28)26(23(25)30)18-11-5-15(2)6-12-18)14-20(27)24-17-9-7-16(8-10-17)22(29)31-3/h4-12,19H,1,13-14H2,2-3H3,(H,24,27)/t19-/m1/s1
InChIKeyQDZHXXXOVGTJGX-LJQANCHMSA-N
MW421.45 g/mol
LogP3.13
Rot. Bonds7

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

methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate (PubChem CID 7326054) has the molecular formula C23H23N3O5 and a molecular weight of 421.45 g/mol. Its IUPAC name is methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
PubChem CID7326054
Molecular FormulaC23H23N3O5
Molecular Weight421.45 g/mol
Exact Mass421.16
IUPAC Namemethyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate
SMILESC=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C23H23N3O5/c1-4-13-25-19(21(28)26(23(25)30)18-11-5-15(2)6-12-18)14-20(27)24-17-9-7-16(8-10-17)22(29)31-3/h4-12,19H,1,13-14H2,2-3H3,(H,24,27)/t19-/m1/s1
InChIKeyQDZHXXXOVGTJGX-LJQANCHMSA-N
XLogP3.13
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.45
LogP ≤ 53.13
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'}

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

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Related Compounds

2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]-N-phenylacetamide
CID 1256745
N-(4-ethoxyphenyl)-2-[1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetamide
CID 17118497
N-(4-fluorophenyl)-2-[1-(4-fluorophenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetamide
CID 4874620
2-[(4S)-2,5-dioxo-1-phenyl-3-prop-2-enylimidazolidin-4-yl]-N-(4-methoxyphenyl)acetamide
CID 7268939
2-(2,5-dioxo-1-phenyl-3-prop-2-enylimidazolidin-4-yl)-N-(4-ethylphenyl)acetamide
CID 45106613
2-[(4R)-2,5-dioxo-1-phenyl-3-prop-2-enylimidazolidin-4-yl]-N-phenylacetamide
CID 40520439
ethyl 4-[[2-[(4R)-3-[(4-methoxyphenyl)methyl]-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 28698500
methyl 4-[[2-[(4R)-3-cyclohexyl-1-(4-methylphenyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41263530
N-(4-chlorophenyl)-2-[(4R)-1-(3-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetamide
CID 28874003
ethyl 4-[[2-[(4S)-1-(4-fluorophenyl)-3-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 40774795
2-[(4R)-1-(4-chlorophenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]-N-(4-propoxyphenyl)acetamide
CID 27136671
methyl 4-[[2-[(4R)-1-(4-chlorophenyl)-3-(2-methoxyethyl)-2,5-dioxoimidazolidin-4-yl]acetyl]amino]benzoate
CID 41001903

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate (CID 7326054) is methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate is C=CCN1C(=O)N(c2ccc(C)cc2)C(=O)[C@H]1CC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate?
The InChIKey is QDZHXXXOVGTJGX-LJQANCHMSA-N. The full InChI is InChI=1S/C23H23N3O5/c1-4-13-25-19(21(28)26(23(25)30)18-11-5-15(2)6-12-18)14-20(27)24-17-9-7-16(8-10-17)22(29)31-3/h4-12,19H,1,13-14H2,2-3H3,(H,24,27)/t19-/m1/s1.
What are the key properties of methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate?
methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate has a molecular weight of 421.45 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(4R)-1-(4-methylphenyl)-2,5-dioxo-3-prop-2-enylimidazolidin-4-yl]acetyl]amino]benzoate is sourced from PubChem (CID 7326054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).