5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione

C23H28N4O3 — CID 112802636

IUPAC5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
SMILESCn1cccc1C1CCCCCN1C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O
InChIInChI=1S/C23H28N4O3/c1-23(17-10-5-3-6-11-17)21(29)27(22(30)24-23)16-20(28)26-15-8-4-7-12-19(26)18-13-9-14-25(18)2/h3,5-6,9-11,13-14,19H,4,7-8,12,15-16H2,1-2H3,(H,24,30)
InChIKeyYDFNGNMLGUKGEA-UHFFFAOYSA-N
MW408.50 g/mol
LogP2.94
Rot. Bonds4

About 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione

5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione (PubChem CID 112802636) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione.

Molecular Properties

Compound Name5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
PubChem CID112802636
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
SMILESCn1cccc1C1CCCCCN1C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O
InChIInChI=1S/C23H28N4O3/c1-23(17-10-5-3-6-11-17)21(29)27(22(30)24-23)16-20(28)26-15-8-4-7-12-19(26)18-13-9-14-25(18)2/h3,5-6,9-11,13-14,19H,4,7-8,12,15-16H2,1-2H3,(H,24,30)
InChIKeyYDFNGNMLGUKGEA-UHFFFAOYSA-N
XLogP2.94
TPSA74.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(5R)-5-methyl-3-[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione
CID 2453229
5-methyl-3-[2-oxo-2-(2-pyridin-3-ylpyrrolidin-1-yl)ethyl]-5-phenylimidazolidine-2,4-dione
CID 136529802
5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 3874337
1-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]benzimidazol-2-one
CID 24653759
N-cyclohexyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2580985
cyclopropyl-[(2S)-2-(1-methylpyrrol-2-yl)azepan-1-yl]methanone
CID 94819352
[2-[(2R)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708962
[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl] 2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetate
CID 7708959
(5R)-5-(4-chlorophenyl)-5-methyl-3-[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 2577171
N-cyclopentyl-2-[(4R)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]acetamide
CID 2580741
N-benzyl-2-(1-methylpyrrol-2-yl)pyrrolidine-1-carboxamide
CID 24664542
5-methyl-3-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]-5-naphthalen-2-ylimidazolidine-2,4-dione
CID 42898015

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione?
The IUPAC name of 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione (CID 112802636) is 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione.
What is the SMILES notation for 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione?
The canonical SMILES for 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione is Cn1cccc1C1CCCCCN1C(=O)CN1C(=O)NC(C)(c2ccccc2)C1=O.
What is the InChIKey of 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione?
The InChIKey is YDFNGNMLGUKGEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-23(17-10-5-3-6-11-17)21(29)27(22(30)24-23)16-20(28)26-15-8-4-7-12-19(26)18-13-9-14-25(18)2/h3,5-6,9-11,13-14,19H,4,7-8,12,15-16H2,1-2H3,(H,24,30).
What are the key properties of 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione?
5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione has a molecular weight of 408.50 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-[2-[2-(1-methylpyrrol-2-yl)azepan-1-yl]-2-oxoethyl]-5-phenylimidazolidine-2,4-dione is sourced from PubChem (CID 112802636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).