ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate

C21H24N4O5 — CID 18074238

IUPACethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C21H24N4O5/c1-3-30-18(27)15-8-10-24(11-9-15)17(26)13-25-19(28)21(2,23-20(25)29)16-6-4-14(12-22)5-7-16/h4-7,15H,3,8-11,13H2,1-2H3,(H,23,29)
InChIKeyNGBUURZCPHGPND-UHFFFAOYSA-N
MW412.45 g/mol
LogP1.13
Rot. Bonds5

About ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 18074238) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID18074238
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Nameethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)CC1
InChIInChI=1S/C21H24N4O5/c1-3-30-18(27)15-8-10-24(11-9-15)17(26)13-25-19(28)21(2,23-20(25)29)16-6-4-14(12-22)5-7-16/h4-7,15H,3,8-11,13H2,1-2H3,(H,23,29)
InChIKeyNGBUURZCPHGPND-UHFFFAOYSA-N
XLogP1.13
TPSA119.81 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 51.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[4-(2,5-difluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate
CID 55374775
1-[2-[4-(4-methoxyphenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carbonitrile
CID 49063610
3-[2-[4-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]-5-methyl-5-(4-methylphenyl)imidazolidine-2,4-dione
CID 119517289
5-[4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperazin-1-yl]-2-methyl-1,3-oxazole-4-carbonitrile
CID 55730818
3-[(4S)-4-methyl-1-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-2,5-dioxoimidazolidin-4-yl]benzonitrile
CID 52507384
ethyl 2-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]ethoxy]acetate
CID 75425550
3-[2-(4-aminopiperidin-1-yl)-2-oxoethyl]-5-(4-fluorophenyl)-5-methylimidazolidine-2,4-dione
CID 119376803
2-[(4R)-4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]-N-cyclohexylacetamide
CID 29156541
ethyl 4-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 71685570
5-methyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)-5-phenylimidazolidine-2,4-dione
CID 3874337
N-methyl-1-[2-[4-methyl-4-(4-methylsulfonylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxamide
CID 75479437
4-[(4S)-4-methyl-2,5-dioxo-1-propylimidazolidin-4-yl]benzonitrile
CID 40972073

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate (CID 18074238) is ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN2C(=O)NC(C)(c3ccc(C#N)cc3)C2=O)CC1.
What is the InChIKey of ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is NGBUURZCPHGPND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-3-30-18(27)15-8-10-24(11-9-15)17(26)13-25-19(28)21(2,23-20(25)29)16-6-4-14(12-22)5-7-16/h4-7,15H,3,8-11,13H2,1-2H3,(H,23,29).
What are the key properties of ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 412.45 g/mol, XLogP of 1.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[4-(4-cyanophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 18074238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).