ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

C22H29N3O5 — CID 24761439

IUPACethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCCC(C)C)cc3C2=O)CC1
InChIInChI=1S/C22H29N3O5/c1-4-30-22(29)24-11-8-16(9-12-24)25-20(27)17-6-5-15(13-18(17)21(25)28)19(26)23-10-7-14(2)3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,23,26)
InChIKeyLFOWUARWNGYIQG-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.68
Rot. Bonds6

About ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate

ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (PubChem CID 24761439) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
PubChem CID24761439
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Nameethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCCC(C)C)cc3C2=O)CC1
InChIInChI=1S/C22H29N3O5/c1-4-30-22(29)24-11-8-16(9-12-24)25-20(27)17-6-5-15(13-18(17)21(25)28)19(26)23-10-7-14(2)3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,23,26)
InChIKeyLFOWUARWNGYIQG-UHFFFAOYSA-N
XLogP2.68
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[5-[(2-fluorophenyl)carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 46253372
dimethyl 5-[[2-(1-ethoxycarbonylpiperidin-4-yl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,3-dicarboxylate
CID 46253351
ethyl 4-[5-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate
CID 46253378
2-cyclohexyl-1,3-dioxo-N-[3-oxo-3-(propan-2-ylamino)propyl]isoindole-5-carboxamide
CID 55599710
2-cyclohexyl-1,3-dioxo-N-(3-propan-2-yloxypropyl)isoindole-5-carboxamide
CID 34375747
2-cyclohexyl-N-(2-hydroxypropyl)-1,3-dioxoisoindole-5-carboxamide
CID 78855304
2-butyl-N-(3-methylbutyl)-1,3-dioxoisoindole-5-carboxamide
CID 24538597
ethyl 4-[[5-(3-methylbutylcarbamoyl)-3-pyridinyl]amino]piperidine-1-carboxylate
CID 109238248
N-(3-amino-2-methylpropyl)-2-cyclohexyl-1,3-dioxoisoindole-5-carboxamide
CID 119997286
2-cyclohexyl-N-[2-(3,3-dimethylbutanoylamino)ethyl]-1,3-dioxoisoindole-5-carboxamide
CID 108572001
ethyl 4-[[4-methyl-6-(3-methylbutylcarbamoyl)pyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 109331939
N-[2-(cyclopropanecarbonylamino)ethyl]-2-(2-methylpropyl)-1,3-dioxoisoindole-5-carboxamide
CID 108540249

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate (CID 24761439) is ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is CCOC(=O)N1CCC(N2C(=O)c3ccc(C(=O)NCCC(C)C)cc3C2=O)CC1.
What is the InChIKey of ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
The InChIKey is LFOWUARWNGYIQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-4-30-22(29)24-11-8-16(9-12-24)25-20(27)17-6-5-15(13-18(17)21(25)28)19(26)23-10-7-14(2)3/h5-6,13-14,16H,4,7-12H2,1-3H3,(H,23,26).
What are the key properties of ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate?
ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate has a molecular weight of 415.49 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-(3-methylbutylcarbamoyl)-1,3-dioxoisoindol-2-yl]piperidine-1-carboxylate is sourced from PubChem (CID 24761439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).