1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

C25H23N3O5 — CID 2418647

IUPAC1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCOc1ccc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C25H23N3O5/c1-16-13-21(17(2)28(16)19-9-11-20(33-3)12-10-19)22(29)15-27-24(31)23(30)26(25(27)32)14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3
InChIKeyLHQLKKXTNZMTGC-UHFFFAOYSA-N
MW445.48 g/mol
LogP3.28
Rot. Bonds7

About 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione

1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (PubChem CID 2418647) has the molecular formula C25H23N3O5 and a molecular weight of 445.48 g/mol. Its IUPAC name is 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.

Molecular Properties

Compound Name1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
PubChem CID2418647
Molecular FormulaC25H23N3O5
Molecular Weight445.48 g/mol
Exact Mass445.16
IUPAC Name1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
SMILESCOc1ccc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C25H23N3O5/c1-16-13-21(17(2)28(16)19-9-11-20(33-3)12-10-19)22(29)15-27-24(31)23(30)26(25(27)32)14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3
InChIKeyLHQLKKXTNZMTGC-UHFFFAOYSA-N
XLogP3.28
TPSA88.92 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.48
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-(4-methylpiperidyl)ethan-1-o ne
CID 704877
1-Benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 2495457
3-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 2579755
3-[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,2,3-benzotriazin-4-one
CID 2695547
ethyl 1-[2-(4-methoxy-N-methylanilino)-2-oxoethyl]-2-methyl-5-phenylpyrrole-3-carboxylate
CID 3580045
ethyl 1-{2-[(4-methoxyphenyl)amino]-2-oxoethyl}-2-methyl-5-phenyl-1H-pyrrole-3-carboxylate
CID 4113418
2-[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4804971
3'-[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[1,2-dihydroindene-3,5'-imidazolidine]-2',4'-dione
CID 4881230
1-Benzyl-3-[2-[1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 4964175
3'-[2-[1-[(4-Fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]spiro[2,3-dihydrochromene-4,5'-imidazolidine]-2',4'-dione
CID 16315150
1-Cyclopentyl-3-[2-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione
CID 16315538
1-[2-[2,5-Dimethyl-1-(2-phenylethyl)pyrrol-3-yl]-2-oxoethyl]-3-(furan-2-ylmethyl)imidazolidine-2,4,5-trione
CID 16316695

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The IUPAC name of 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione (CID 2418647) is 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione.
What is the SMILES notation for 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The canonical SMILES for 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is COc1ccc(-n2c(C)cc(C(=O)CN3C(=O)C(=O)N(Cc4ccccc4)C3=O)c2C)cc1.
What is the InChIKey of 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
The InChIKey is LHQLKKXTNZMTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N3O5/c1-16-13-21(17(2)28(16)19-9-11-20(33-3)12-10-19)22(29)15-27-24(31)23(30)26(25(27)32)14-18-7-5-4-6-8-18/h4-13H,14-15H2,1-3H3.
What are the key properties of 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione?
1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione has a molecular weight of 445.48 g/mol, XLogP of 3.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[2-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4,5-trione is sourced from PubChem (CID 2418647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).