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

C22H22N4O5 — CID 71685570

IUPACethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)c1C
InChIInChI=1S/C22H22N4O5/c1-5-31-19(28)18-12(2)17(13(3)24-18)16(27)11-26-20(29)22(4,25-21(26)30)15-8-6-14(10-23)7-9-15/h6-9,24H,5,11H2,1-4H3,(H,25,30)
InChIKeyPWGXFGOUWXIYMZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP2.33
Rot. Bonds6

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

ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 71685570) has the molecular formula C22H22N4O5 and a molecular weight of 422.44 g/mol. Its IUPAC name is ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID71685570
Molecular FormulaC22H22N4O5
Molecular Weight422.44 g/mol
Exact Mass422.16
IUPAC Nameethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)c1C
InChIInChI=1S/C22H22N4O5/c1-5-31-19(28)18-12(2)17(13(3)24-18)16(27)11-26-20(29)22(4,25-21(26)30)15-8-6-14(10-23)7-9-15/h6-9,24H,5,11H2,1-4H3,(H,25,30)
InChIKeyPWGXFGOUWXIYMZ-UHFFFAOYSA-N
XLogP2.33
TPSA132.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[4-(4-chlorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 55485611
ethyl 3,5-dimethyl-4-[2-[4-methyl-2,5-dioxo-4-[3-(trifluoromethyl)phenyl]imidazolidin-1-yl]acetyl]-1H-pyrrole-2-carboxylate
CID 46484691
ethyl 4-[2-[4-(4-chlorophenyl)-4-ethyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46507981
ethyl 4-[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 51309764
4-[(4S)-4-methyl-2,5-dioxo-1-phenacylimidazolidin-4-yl]benzonitrile
CID 93253019
4-[4-methyl-1-[2-(2-methylphenyl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 47056816
4-[4-methyl-2,5-dioxo-1-(2-oxo-2-pyridin-4-ylethyl)imidazolidin-4-yl]benzonitrile
CID 155555500
ethyl 5-[[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-3-methylthiophene-2-carboxylate
CID 24565862
ethyl 2-[[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]furan-3-carboxylate
CID 18201608
3-[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl]-5-methyl-5-phenylimidazolidine-2,4-dione
CID 17421542
ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 18074238
ethyl 2-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]acetate
CID 75425550

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 71685570) is ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)c1C.
What is the InChIKey of ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PWGXFGOUWXIYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O5/c1-5-31-19(28)18-12(2)17(13(3)24-18)16(27)11-26-20(29)22(4,25-21(26)30)15-8-6-14(10-23)7-9-15/h6-9,24H,5,11H2,1-4H3,(H,25,30).
What are the key properties of ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 422.44 g/mol, XLogP of 2.33, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 71685570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).