[1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate

C18H26BrNO4 — CID 102562742

IUPAC[1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate
SMILESCOC(C)CC(=O)OC1CCN(CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C18H26BrNO4/c1-14(22-2)12-18(21)24-16-6-8-20(9-7-16)10-11-23-17-5-3-4-15(19)13-17/h3-5,13-14,16H,6-12H2,1-2H3
InChIKeyVEHMTRIOULAXFN-UHFFFAOYSA-N
MW400.31 g/mol
LogP3.26
Rot. Bonds8

About [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate

[1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate (PubChem CID 102562742) has the molecular formula C18H26BrNO4 and a molecular weight of 400.31 g/mol. Its IUPAC name is [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate.

Molecular Properties

Compound Name[1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate
PubChem CID102562742
Molecular FormulaC18H26BrNO4
Molecular Weight400.31 g/mol
Exact Mass399.10
IUPAC Name[1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate
SMILESCOC(C)CC(=O)OC1CCN(CCOc2cccc(Br)c2)CC1
InChIInChI=1S/C18H26BrNO4/c1-14(22-2)12-18(21)24-16-6-8-20(9-7-16)10-11-23-17-5-3-4-15(19)13-17/h3-5,13-14,16H,6-12H2,1-2H3
InChIKeyVEHMTRIOULAXFN-UHFFFAOYSA-N
XLogP3.26
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.31
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-(1-bromoethyl)-1-[2-(3-bromophenoxy)ethyl]piperidine
CID 106838322
1-[2-(3-bromophenoxy)ethyl]piperidine-4-carboxamide
CID 9442914
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[2-(3-bromophenoxy)ethyl]pyrrolidine-3-carboxamide
CID 103617459
1-[2-(3-bromophenoxy)ethyl]piperidine-3-carboxylic acid
CID 43440742
2-[4-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-1-yl]ethanol
CID 63309734
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63387700
[1-[2-(3-bromophenoxy)ethyl]-4-methoxypiperidin-2-yl]methanamine
CID 115963795
[4-[2-(3-bromophenoxy)ethyl]piperazin-1-yl]-(oxolan-2-yl)methanone
CID 78789266
4-[2-(3-bromophenoxy)ethyl]-1,4-thiazepane
CID 54971594
1-[2-(3-bromophenoxy)ethyl]-3-pyrrolidin-1-ylpyrrolidine
CID 62959239

Frequently Asked Questions

What is the IUPAC name of [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate?
The IUPAC name of [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate (CID 102562742) is [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate.
What is the SMILES notation for [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate?
The canonical SMILES for [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate is COC(C)CC(=O)OC1CCN(CCOc2cccc(Br)c2)CC1.
What is the InChIKey of [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate?
The InChIKey is VEHMTRIOULAXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO4/c1-14(22-2)12-18(21)24-16-6-8-20(9-7-16)10-11-23-17-5-3-4-15(19)13-17/h3-5,13-14,16H,6-12H2,1-2H3.
What are the key properties of [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate?
[1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate has a molecular weight of 400.31 g/mol, XLogP of 3.26, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2-(3-bromophenoxy)ethyl]piperidin-4-yl] 3-methoxybutanoate is sourced from PubChem (CID 102562742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).