ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

C22H25N3O5 — CID 2998951

IUPACethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C22H25N3O5/c1-6-30-19(27)17-13(3)18(23-14(17)4)16(26)11-25-20(28)22(5,24-21(25)29)15-9-7-12(2)8-10-15/h7-10,23H,6,11H2,1-5H3,(H,24,29)
InChIKeyMGGMBJYPQPWYMJ-UHFFFAOYSA-N
MW411.46 g/mol
LogP2.77
Rot. Bonds6

About ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2998951) has the molecular formula C22H25N3O5 and a molecular weight of 411.46 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2998951
Molecular FormulaC22H25N3O5
Molecular Weight411.46 g/mol
Exact Mass411.18
IUPAC Nameethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C
InChIInChI=1S/C22H25N3O5/c1-6-30-19(27)17-13(3)18(23-14(17)4)16(26)11-25-20(28)22(5,24-21(25)29)15-9-7-12(2)8-10-15/h7-10,23H,6,11H2,1-5H3,(H,24,29)
InChIKeyMGGMBJYPQPWYMJ-UHFFFAOYSA-N
XLogP2.77
TPSA108.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.46
LogP ≤ 52.77
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

4-(1,3-dioxoisoindol-2-yl)butyl 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 2535819
ethyl 2,4-dimethyl-5-[2-[3-(2-methylpropyl)-2,4,5-trioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 2574381
ethyl 5-[2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2998017
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 3377901
methyl 5-[2-[[2-(3-fluoroanilino)-2-oxoethyl]-methylamino]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 4794257
ethyl 4-[2-(2,4-dioxo-1,3-diazaspiro[4.6]undecan-3-yl)acetyl]-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 7998689
methyl (1R,12S)-10-[(E)-3-(4-ethylphenyl)prop-2-enoyl]-4-methyl-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10525959
methyl (1R,12S)-4-methyl-10-[(E)-3-(4-methylphenyl)prop-2-enoyl]-7-oxo-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
CID 10597231
ethyl 5-[2-(dimethylamino)-3-phenylpropanoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate;hydrochloride
CID 11834424
Ethyl 5-(2-{[(4-ethylphenyl)methyl]carbamoyl}ethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 16030151
ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(2-methylpropyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate
CID 16196235
methyl 2,4-dimethyl-5-[2-[5-oxo-1-(2-phenylethyl)pyrrolidine-3-carbonyl]oxypropanoyl]-1H-pyrrole-3-carboxylate
CID 16304946

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate (CID 2998951) is ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)CN2C(=O)NC(C)(c3ccc(C)cc3)C2=O)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is MGGMBJYPQPWYMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O5/c1-6-30-19(27)17-13(3)18(23-14(17)4)16(26)11-25-20(28)22(5,24-21(25)29)15-9-7-12(2)8-10-15/h7-10,23H,6,11H2,1-5H3,(H,24,29).
What are the key properties of ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 411.46 g/mol, XLogP of 2.77, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-[4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2998951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).