(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione

C25H25N3O2 — CID 25250588

IUPAC(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCCc1ccccc1-n1c(C)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c1C
InChIInChI=1S/C25H25N3O2/c1-4-20-12-8-9-13-23(20)28-17(2)14-21(18(28)3)15-22-24(29)27(25(30)26-22)16-19-10-6-5-7-11-19/h5-15H,4,16H2,1-3H3,(H,26,30)/b22-15-
InChIKeyMGMQIGVIZOQOOC-JCMHNJIXSA-N
MW399.49 g/mol
LogP4.75
Rot. Bonds5

About (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione

(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 25250588) has the molecular formula C25H25N3O2 and a molecular weight of 399.49 g/mol. Its IUPAC name is (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
PubChem CID25250588
Molecular FormulaC25H25N3O2
Molecular Weight399.49 g/mol
Exact Mass399.19
IUPAC Name(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCCc1ccccc1-n1c(C)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c1C
InChIInChI=1S/C25H25N3O2/c1-4-20-12-8-9-13-23(20)28-17(2)14-21(18(28)3)15-22-24(29)27(25(30)26-22)16-19-10-6-5-7-11-19/h5-15H,4,16H2,1-3H3,(H,26,30)/b22-15-
InChIKeyMGMQIGVIZOQOOC-JCMHNJIXSA-N
XLogP4.75
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126242847
(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126230128
4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1492504
(5E)-5-[(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126077392
methyl 2-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzoate
CID 126248406
(5E)-1-benzyl-5-[[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 2300967
(5E)-5-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-propylimidazolidine-2,4-dione
CID 126236759
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-3-propylimidazolidine-2,4-dione
CID 126245593
2-[[4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126237714
(5E)-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(4-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126026777
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(4-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-2-methylbenzoate
CID 126237751
5-[[1-(3,5-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 4538362

Frequently Asked Questions

What is the IUPAC name of (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione (CID 25250588) is (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione is CCc1ccccc1-n1c(C)cc(/C=C2\NC(=O)N(Cc3ccccc3)C2=O)c1C.
What is the InChIKey of (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is MGMQIGVIZOQOOC-JCMHNJIXSA-N. The full InChI is InChI=1S/C25H25N3O2/c1-4-20-12-8-9-13-23(20)28-17(2)14-21(18(28)3)15-22-24(29)27(25(30)26-22)16-19-10-6-5-7-11-19/h5-15H,4,16H2,1-3H3,(H,26,30)/b22-15-.
What are the key properties of (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 399.49 g/mol, XLogP of 4.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 25250588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).