methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate

C20H17N3O4 — CID 47092890

IUPACmethyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(C)(c3cccc(C#N)c3)C2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-20(16-5-3-4-14(10-16)11-21)18(25)23(19(26)22-20)12-13-6-8-15(9-7-13)17(24)27-2/h3-10H,12H2,1-2H3,(H,22,26)
InChIKeyDJCXWPPKYRKTET-UHFFFAOYSA-N
MW363.37 g/mol
LogP2.31
Rot. Bonds4

About methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate

methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate (PubChem CID 47092890) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
PubChem CID47092890
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Namemethyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(CN2C(=O)NC(C)(c3cccc(C#N)c3)C2=O)cc1
InChIInChI=1S/C20H17N3O4/c1-20(16-5-3-4-14(10-16)11-21)18(25)23(19(26)22-20)12-13-6-8-15(9-7-13)17(24)27-2/h3-10H,12H2,1-2H3,(H,22,26)
InChIKeyDJCXWPPKYRKTET-UHFFFAOYSA-N
XLogP2.31
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 52.31
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-(1-benzyl-4-methyl-2,5-dioxoimidazolidin-4-yl)benzonitrile
CID 47092850
methyl 4-[[(4S)-4-methyl-2,5-dioxo-4-phenylimidazolidin-1-yl]methyl]benzoate
CID 7242335
3-[1-[(3-fluorophenyl)methyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 51106033
4-[[(4R)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 6591353
4-[[(4S)-4-(3-bromophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 2117374
2-[[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzonitrile
CID 94799539
methyl 4-[[(4R)-4-methyl-2,5-dioxo-4-(4-propan-2-ylphenyl)imidazolidin-1-yl]methyl]benzoate
CID 7595709
3-[(4S)-1-(2-bromoprop-2-enyl)-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 95339475
2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 95273589
2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N,N-diethylacetamide
CID 94798161
2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 47092853
methyl 3-[[(4S)-4-methyl-4-naphthalen-2-yl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate
CID 41135174

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate (CID 47092890) is methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate is COC(=O)c1ccc(CN2C(=O)NC(C)(c3cccc(C#N)c3)C2=O)cc1.
What is the InChIKey of methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
The InChIKey is DJCXWPPKYRKTET-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-20(16-5-3-4-14(10-16)11-21)18(25)23(19(26)22-20)12-13-6-8-15(9-7-13)17(24)27-2/h3-10H,12H2,1-2H3,(H,22,26).
What are the key properties of methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate?
methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate has a molecular weight of 363.37 g/mol, XLogP of 2.31, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 47092890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).