3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione

C22H25N3O3 — CID 84601822

IUPAC3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H25N3O3/c1-14-11-18(15(2)24(14)12-16-7-5-4-6-8-16)19(26)13-25-20(27)22(3,17-9-10-17)23-21(25)28/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,23,28)
InChIKeyNWFHUGNKSVJWJB-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.06
Rot. Bonds6

About 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione

3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione (PubChem CID 84601822) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione.

Molecular Properties

Compound Name3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
PubChem CID84601822
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Name3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione
SMILESCc1cc(C(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c(C)n1Cc1ccccc1
InChIInChI=1S/C22H25N3O3/c1-14-11-18(15(2)24(14)12-16-7-5-4-6-8-16)19(26)13-25-20(27)22(3,17-9-10-17)23-21(25)28/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,23,28)
InChIKeyNWFHUGNKSVJWJB-UHFFFAOYSA-N
XLogP3.06
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.06
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)-3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclohexyl-5-methylimidazolidine-2,4-dione
CID 7618955
(5R)-5-cyclopropyl-3-[2-[2,5-dimethyl-1-(thiophen-2-ylmethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7873009
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 4819005
(5R)-3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-methyl-5-(2-phenylethyl)imidazolidine-2,4-dione
CID 41041203
(4R)-3'-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,5'-imidazolidine]-2',4'-dione
CID 41087740
(5R)-5-cyclohexyl-3-[2-[2,5-dimethyl-1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 7619358
N-benzyl-2-(4-cyclopropyl-4-methyl-2,5-dioxoimidazolidin-1-yl)-N-phenylacetamide
CID 78790776
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-propan-2-ylimidazolidine-2,4-dione
CID 18097294
methyl 3-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]propanoate
CID 7619856
(5R)-5-cyclopropyl-3-[2-[1-[(3S)-1,1-dioxothiolan-3-yl]-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 40819991
5-cyclobutyl-5-methyl-3-phenacylimidazolidine-2,4-dione
CID 90358668
methyl 4-[3-[2-[(4R)-4-cyclohexyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-2,5-dimethylpyrrol-1-yl]butanoate
CID 7619581

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione?
The IUPAC name of 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione (CID 84601822) is 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione.
What is the SMILES notation for 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione?
The canonical SMILES for 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione is Cc1cc(C(=O)CN2C(=O)NC(C)(C3CC3)C2=O)c(C)n1Cc1ccccc1.
What is the InChIKey of 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione?
The InChIKey is NWFHUGNKSVJWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-14-11-18(15(2)24(14)12-16-7-5-4-6-8-16)19(26)13-25-20(27)22(3,17-9-10-17)23-21(25)28/h4-8,11,17H,9-10,12-13H2,1-3H3,(H,23,28).
What are the key properties of 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione?
3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione has a molecular weight of 379.46 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl]-5-cyclopropyl-5-methylimidazolidine-2,4-dione is sourced from PubChem (CID 84601822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).