methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate

C22H29N3O5 — CID 55326849

IUPACmethyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate
SMILESCCCCC1(c2ccccc2)NC(=O)N(CC(=O)N2CCC(C(=O)OC)CC2)C1=O
InChIInChI=1S/C22H29N3O5/c1-3-4-12-22(17-8-6-5-7-9-17)20(28)25(21(29)23-22)15-18(26)24-13-10-16(11-14-24)19(27)30-2/h5-9,16H,3-4,10-15H2,1-2H3,(H,23,29)
InChIKeyTUUOGAOQRQQDGW-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.04
Rot. Bonds7

About methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate

methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate (PubChem CID 55326849) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate
PubChem CID55326849
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namemethyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate
SMILESCCCCC1(c2ccccc2)NC(=O)N(CC(=O)N2CCC(C(=O)OC)CC2)C1=O
InChIInChI=1S/C22H29N3O5/c1-3-4-12-22(17-8-6-5-7-9-17)20(28)25(21(29)23-22)15-18(26)24-13-10-16(11-14-24)19(27)30-2/h5-9,16H,3-4,10-15H2,1-2H3,(H,23,29)
InChIKeyTUUOGAOQRQQDGW-UHFFFAOYSA-N
XLogP2.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.04
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

(5S)-5-butyl-5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 7622563
(5R)-5-butyl-5-(4-fluorophenyl)-3-(2-oxo-2-pyrrolidin-1-ylethyl)imidazolidine-2,4-dione
CID 7622583
(5R)-3-[2-(azocan-1-yl)-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 40748676
methyl 1-[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]piperidine-4-carboxylate
CID 7609865
methyl 1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidine-4-carboxylate
CID 717639
2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-(2-methoxyethylcarbamoyl)acetamide
CID 55326771
(5S)-3-[2-(azepan-1-yl)-2-oxoethyl]-5-benzyl-5-phenylimidazolidine-2,4-dione
CID 2705375
(5S)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 8572251
(5R)-3-[2-oxo-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]-5-phenyl-5-propylimidazolidine-2,4-dione
CID 8572254
methyl 2-[(4S)-4-butyl-4-(4-fluorophenyl)-2,5-dioxoimidazolidin-1-yl]acetate
CID 7621528
2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)-N-naphthalen-1-ylacetamide
CID 55326957
(5S)-3-[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl]-5-ethyl-5-phenylimidazolidine-2,4-dione
CID 51434252

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate?
The IUPAC name of methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate (CID 55326849) is methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate?
The canonical SMILES for methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate is CCCCC1(c2ccccc2)NC(=O)N(CC(=O)N2CCC(C(=O)OC)CC2)C1=O.
What is the InChIKey of methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate?
The InChIKey is TUUOGAOQRQQDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-3-4-12-22(17-8-6-5-7-9-17)20(28)25(21(29)23-22)15-18(26)24-13-10-16(11-14-24)19(27)30-2/h5-9,16H,3-4,10-15H2,1-2H3,(H,23,29).
What are the key properties of methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate?
methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.04, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(4-butyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 55326849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).