2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

C22H26N4O3 — CID 4097779

IUPAC2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)NC(=Cc3cc(C)n(C(C)C)c3C)C2=O)c1
InChIInChI=1S/C22H26N4O3/c1-13(2)26-15(4)10-17(16(26)5)11-19-21(28)25(22(29)24-19)12-20(27)23-18-8-6-7-14(3)9-18/h6-11,13H,12H2,1-5H3,(H,23,27)(H,24,29)
InChIKeyARGLRXKUMZJZEZ-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.53
Rot. Bonds5

About 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide

2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (PubChem CID 4097779) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
PubChem CID4097779
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
SMILESCc1cccc(NC(=O)CN2C(=O)NC(=Cc3cc(C)n(C(C)C)c3C)C2=O)c1
InChIInChI=1S/C22H26N4O3/c1-13(2)26-15(4)10-17(16(26)5)11-19-21(28)25(22(29)24-19)12-20(27)23-18-8-6-7-14(3)9-18/h6-11,13H,12H2,1-5H3,(H,23,27)(H,24,29)
InChIKeyARGLRXKUMZJZEZ-UHFFFAOYSA-N
XLogP3.53
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

2-[(4E)-4-[[1-(2-bromophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126103476
2-[(4E)-4-[(2,5-dimethyl-1-naphthalen-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126108279
methyl 2-[(4E)-4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]acetate
CID 6045873
2-[3-[(Z)-[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]-N-(3-methylphenyl)acetamide
CID 22306749
2-[(4Z)-4-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126107540
2-[(4E)-4-[(4-iodophenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126112477
2-[(4Z)-4-[(4-hydroxy-3,5-dimethylphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6045074
2-[(4Z)-4-[(2-chloro-4,5-dimethoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 6036572
2-[(4Z)-2,5-dioxo-4-[(4-phenylphenyl)methylidene]imidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 16632657
2-[3-[[1-[2-(3-methylanilino)-2-oxoethyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]indol-1-yl]acetic acid
CID 3620946
2-[(4E)-4-[(5-chloro-2-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126123565
2-[(4E)-4-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide
CID 126112749

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The IUPAC name of 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide (CID 4097779) is 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is Cc1cccc(NC(=O)CN2C(=O)NC(=Cc3cc(C)n(C(C)C)c3C)C2=O)c1.
What is the InChIKey of 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
The InChIKey is ARGLRXKUMZJZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-13(2)26-15(4)10-17(16(26)5)11-19-21(28)25(22(29)24-19)12-20(27)23-18-8-6-7-14(3)9-18/h6-11,13H,12H2,1-5H3,(H,23,27)(H,24,29).
What are the key properties of 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide?
2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide has a molecular weight of 394.48 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2,5-dioxoimidazolidin-1-yl]-N-(3-methylphenyl)acetamide is sourced from PubChem (CID 4097779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).