4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

C20H20N4O2 — CID 126236338

IUPAC4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O
InChIInChI=1S/C20H20N4O2/c1-4-9-23-19(25)18(22-20(23)26)11-16-10-13(2)24(14(16)3)17-7-5-15(12-21)6-8-17/h5-8,10-11H,4,9H2,1-3H3,(H,22,26)/b18-11+
InChIKeyWZCKJFXHGASBLO-WOJGMQOQSA-N
MW348.41 g/mol
LogP3.27
Rot. Bonds4

About 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile

4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (PubChem CID 126236338) has the molecular formula C20H20N4O2 and a molecular weight of 348.41 g/mol. Its IUPAC name is 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.

Molecular Properties

Compound Name4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
PubChem CID126236338
Molecular FormulaC20H20N4O2
Molecular Weight348.41 g/mol
Exact Mass348.16
IUPAC Name4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile
SMILESCCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O
InChIInChI=1S/C20H20N4O2/c1-4-9-23-19(25)18(22-20(23)26)11-16-10-13(2)24(14(16)3)17-7-5-15(12-21)6-8-17/h5-8,10-11H,4,9H2,1-3H3,(H,22,26)/b18-11+
InChIKeyWZCKJFXHGASBLO-WOJGMQOQSA-N
XLogP3.27
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
methyl 2-[4-[[1-(4-cyanophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 3977355
5-[[1-(4-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 1006561
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126241031
(5E)-5-[[1-[4-[(2-chlorophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126251074
(5E)-5-[[1-[4-[(4-bromophenyl)methoxy]phenyl]-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126174611
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126236759
2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126237714
2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126241737
(5E)-5-[[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126139590
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2284911
(5E)-5-[[1-(4-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126103325

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The IUPAC name of 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile (CID 126236338) is 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile.
What is the SMILES notation for 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The canonical SMILES for 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is CCCN1C(=O)N/C(=C/c2cc(C)n(-c3ccc(C#N)cc3)c2C)C1=O.
What is the InChIKey of 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
The InChIKey is WZCKJFXHGASBLO-WOJGMQOQSA-N. The full InChI is InChI=1S/C20H20N4O2/c1-4-9-23-19(25)18(22-20(23)26)11-16-10-13(2)24(14(16)3)17-7-5-15(12-21)6-8-17/h5-8,10-11H,4,9H2,1-3H3,(H,22,26)/b18-11+.
What are the key properties of 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile?
4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile has a molecular weight of 348.41 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(E)-(2,5-dioxo-1-propylimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzonitrile is sourced from PubChem (CID 126236338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).