[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate

C20H30BrNO4 — CID 174672498

IUPAC[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCOCCOc1cc(CC2CCN(OC(=O)C(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H30BrNO4/c1-20(2,3)19(23)26-22-9-7-15(8-10-22)13-16-5-6-17(21)18(14-16)25-12-11-24-4/h5-6,14-15H,7-13H2,1-4H3
InChIKeyXGBUUDRGLQBHTC-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.23
Rot. Bonds7

About [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate

[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 174672498) has the molecular formula C20H30BrNO4 and a molecular weight of 428.37 g/mol. Its IUPAC name is [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID174672498
Molecular FormulaC20H30BrNO4
Molecular Weight428.37 g/mol
Exact Mass427.14
IUPAC Name[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCOCCOc1cc(CC2CCN(OC(=O)C(C)(C)C)CC2)ccc1Br
InChIInChI=1S/C20H30BrNO4/c1-20(2,3)19(23)26-22-9-7-15(8-10-22)13-16-5-6-17(21)18(14-16)25-12-11-24-4/h5-6,14-15H,7-13H2,1-4H3
InChIKeyXGBUUDRGLQBHTC-UHFFFAOYSA-N
XLogP4.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 174672498) is [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate is COCCOc1cc(CC2CCN(OC(=O)C(C)(C)C)CC2)ccc1Br.
What is the InChIKey of [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is XGBUUDRGLQBHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30BrNO4/c1-20(2,3)19(23)26-22-9-7-15(8-10-22)13-16-5-6-17(21)18(14-16)25-12-11-24-4/h5-6,14-15H,7-13H2,1-4H3.
What are the key properties of [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 428.37 g/mol, XLogP of 4.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-bromo-3-(2-methoxyethoxy)phenyl]methyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 174672498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).