3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

C21H17N3O4 — CID 47092888

IUPAC3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCC1(c2cccc(C#N)c2)NC(=O)N(CC(=O)c2ccc3c(c2)CCO3)C1=O
InChIInChI=1S/C21H17N3O4/c1-21(16-4-2-3-13(9-16)11-22)19(26)24(20(27)23-21)12-17(25)14-5-6-18-15(10-14)7-8-28-18/h2-6,9-10H,7-8,12H2,1H3,(H,23,27)
InChIKeyGCZWHJGDVIKACW-UHFFFAOYSA-N
MW375.38 g/mol
LogP2.14
Rot. Bonds4

About 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile

3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 47092888) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID47092888
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCC1(c2cccc(C#N)c2)NC(=O)N(CC(=O)c2ccc3c(c2)CCO3)C1=O
InChIInChI=1S/C21H17N3O4/c1-21(16-4-2-3-13(9-16)11-22)19(26)24(20(27)23-21)12-17(25)14-5-6-18-15(10-14)7-8-28-18/h2-6,9-10H,7-8,12H2,1H3,(H,23,27)
InChIKeyGCZWHJGDVIKACW-UHFFFAOYSA-N
XLogP2.14
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94797847
4-[(4R)-1-[2-(2,3-dihydro-1H-inden-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 25479689
2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-diethylacetamide
CID 94798161
3-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-1,3-diazaspiro[4.6]undecane-2,4-dione
CID 33406346
3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 95339475
2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 47092853
3-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-5-(3-bromophenyl)-5-methylimidazolidine-2,4-dione
CID 24687542
N-(2-cyanoethyl)-2-[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 94806174
(5S)-5-(1,3-benzodioxol-5-yl)-3-[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 41058914
4-[1-[2-(3-cyanophenyl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzenesulfonamide
CID 155535854
3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 52507384
(5R)-5-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-[2-(3-fluorophenyl)-2-oxoethyl]-5-methylimidazolidine-2,4-dione
CID 8666937

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 47092888) is 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is CC1(c2cccc(C#N)c2)NC(=O)N(CC(=O)c2ccc3c(c2)CCO3)C1=O.
What is the InChIKey of 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is GCZWHJGDVIKACW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c1-21(16-4-2-3-13(9-16)11-22)19(26)24(20(27)23-21)12-17(25)14-5-6-18-15(10-14)7-8-28-18/h2-6,9-10H,7-8,12H2,1H3,(H,23,27).
What are the key properties of 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile?
3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 375.38 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,3-dihydro-1-benzofuran-5-yl)-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 47092888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).