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

C19H22N4O3 — CID 52507384

IUPAC3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)CC1
InChIInChI=1S/C19H22N4O3/c1-13-6-8-22(9-7-13)16(24)12-23-17(25)19(2,21-18(23)26)15-5-3-4-14(10-15)11-20/h3-5,10,13H,6-9,12H2,1-2H3,(H,21,26)/t19-/m0/s1
InChIKeyOXJXHECPZVUDJU-IBGZPJMESA-N
MW354.41 g/mol
LogP1.58
Rot. Bonds3

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

3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile (PubChem CID 52507384) has the molecular formula C19H22N4O3 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
PubChem CID52507384
Molecular FormulaC19H22N4O3
Molecular Weight354.41 g/mol
Exact Mass354.17
IUPAC Name3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
SMILESCC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)CC1
InChIInChI=1S/C19H22N4O3/c1-13-6-8-22(9-7-13)16(24)12-23-17(25)19(2,21-18(23)26)15-5-3-4-14(10-15)11-20/h3-5,10,13H,6-9,12H2,1-2H3,(H,21,26)/t19-/m0/s1
InChIKeyOXJXHECPZVUDJU-IBGZPJMESA-N
XLogP1.58
TPSA93.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 51.58
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

3-[(4S)-4-methyl-1-(2-morpholin-4-yl-2-oxoethyl)-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 94797847
3-[(4R)-1-[2-[(2S)-2-ethylpiperidin-1-yl]-2-oxoethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 52512635
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,N-diethylacetamide
CID 94798161
(5R)-5-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 7962414
5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-thiophen-3-ylimidazolidine-2,4-dione
CID 60617583
2-[4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methyl-N-phenylacetamide
CID 47092853
N-(2-cyanoethyl)-2-[(4R)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-methylacetamide
CID 94806174
(5S)-5-(3-bromophenyl)-5-methyl-3-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 7178060
5-(furan-2-yl)-5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 51249918
ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 18074238
2-[(4S)-4-(3-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-[(2S)-1-methoxypropan-2-yl]acetamide
CID 95273589

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The IUPAC name of 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile (CID 52507384) is 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The canonical SMILES for 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile is CC1CCN(C(=O)CN2C(=O)N[C@@](C)(c3cccc(C#N)c3)C2=O)CC1.
What is the InChIKey of 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile?
The InChIKey is OXJXHECPZVUDJU-IBGZPJMESA-N. The full InChI is InChI=1S/C19H22N4O3/c1-13-6-8-22(9-7-13)16(24)12-23-17(25)19(2,21-18(23)26)15-5-3-4-14(10-15)11-20/h3-5,10,13H,6-9,12H2,1-2H3,(H,21,26)/t19-/m0/s1.
What are the key properties of 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile?
3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile has a molecular weight of 354.41 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile is sourced from PubChem (CID 52507384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).