5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione

C25H25N3O3 — CID 4883549

IUPAC5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(Cc4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C25H25N3O3/c1-16-9-11-20(12-10-16)28-17(2)13-21(18(28)3)23(29)15-27-24(30)22(26-25(27)31)14-19-7-5-4-6-8-19/h4-13,22H,14-15H2,1-3H3,(H,26,31)
InChIKeyVABUILLAJJHODP-UHFFFAOYSA-N
MW415.49 g/mol
LogP3.75
Rot. Bonds6

About 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione

5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione (PubChem CID 4883549) has the molecular formula C25H25N3O3 and a molecular weight of 415.49 g/mol. Its IUPAC name is 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
PubChem CID4883549
Molecular FormulaC25H25N3O3
Molecular Weight415.49 g/mol
Exact Mass415.19
IUPAC Name5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione
SMILESCc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(Cc4ccccc4)C3=O)c2C)cc1
InChIInChI=1S/C25H25N3O3/c1-16-9-11-20(12-10-16)28-17(2)13-21(18(28)3)23(29)15-27-24(30)22(26-25(27)31)14-19-7-5-4-6-8-19/h4-13,22H,14-15H2,1-3H3,(H,26,31)
InChIKeyVABUILLAJJHODP-UHFFFAOYSA-N
XLogP3.75
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[3-[2-(4-benzyl-2,5-dioxoimidazolidin-1-yl)acetyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 5149585
(5S)-5-benzyl-3-[2-oxo-2-(1,2,5-trimethylpyrrol-3-yl)ethyl]imidazolidine-2,4-dione
CID 2102714
5-benzyl-3-[2-(1-cyclopropyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 17445712
(5S)-3-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(1H-indol-3-ylmethyl)imidazolidine-2,4-dione
CID 40953381
(5S)-3-[2-[1-(1,3-benzodioxol-5-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-benzylimidazolidine-2,4-dione
CID 41119412
(5S)-3-[2-(2,5-dimethyl-1-propylpyrrol-3-yl)-2-oxoethyl]-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 2108646
(5R)-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 2121476
3-[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl]-8-ethyl-1,3-diazaspiro[4.5]decane-2,4-dione
CID 7175038
(5S)-3-[2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-(2-methylpropyl)imidazolidine-2,4-dione
CID 2604883
1-benzyl-6-chloro-4-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]quinoxaline-2,3-dione
CID 2485040
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 18097294
1-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-iodoethanone
CID 90316003

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The IUPAC name of 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione (CID 4883549) is 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione.
What is the SMILES notation for 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The canonical SMILES for 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione is Cc1ccc(-n2c(C)cc(C(=O)CN3C(=O)NC(Cc4ccccc4)C3=O)c2C)cc1.
What is the InChIKey of 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione?
The InChIKey is VABUILLAJJHODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3/c1-16-9-11-20(12-10-16)28-17(2)13-21(18(28)3)23(29)15-27-24(30)22(26-25(27)31)14-19-7-5-4-6-8-19/h4-13,22H,14-15H2,1-3H3,(H,26,31).
What are the key properties of 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione?
5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione has a molecular weight of 415.49 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-[2-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-2-oxoethyl]imidazolidine-2,4-dione is sourced from PubChem (CID 4883549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).